[1-(tert-Butoxycarbonyl)-4-methoxy-1H-indol-2-yl]boronic acid

CAS Number: 1000068-23-4
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CC(C)(C)OC(n(c(B(O)O)c1)c2c1c(OC)ccc2)=O
Molecule Information
Mutagenic: none Tumorigenic: low Irritant: none
Formula
C14H18NO5B
Molecular Weight
291.11
Drug-likeness
-44.603
CAS
1000068-23-4
InChI key
BEXQWPHMBFKSLF-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(n(c(B(O)O)c1)c2c1c(OC)ccc2)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
low
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 1000068-23-4
Molecule Name [1-(tert-Butoxycarbonyl)-4-methoxy-1H-indol-2-yl]boronic acid
Molecular Formula C14H18NO5B
SMILES CC(C)(C)OC(n(c(B(O)O)c1)c2c1c(OC)ccc2)=O
InChI InChI=1S/C14H18BNO5/c1-14(2,3)21-13(17)16-10-6-5-7-11(20-4)9(10)8-12(16)15(18)19/h5-8,18-19H,1-4H3
InChI Key BEXQWPHMBFKSLF-UHFFFAOYSA-N
CanonicalSyTyLFy c34893f93466b715
TotalMolweight 291.11
Molecular Weight 291.11
MonoisotopicMass 291.127804
CLogP 3.4881
CLogS 0.226
H Acceptors 6
H Donors 2
TotalSurfaceArea 221.56
Relative PSA 0.29838
PolarSurfaceArea 80.92
Drug-likeness -44.603
Mutagenic none
Tumorigenic low
Reproductive Effective none
Irritant none
Nasty Functions unwanted atom
Shape Index 0.47619
Molecula Flexibility 0.39293
Molecular Complexity 0.85083
Fragments 1
Non HAtoms 21
NonCHAtoms 7
Electronegative Atoms 6
Rotatable Bond 5
Rings Closures 2
Small Rings 2
Aromatic Rings 2
Aromatic Atoms 9
Sp3Atoms 9
Symmetricatoms 3
Aromatic Nitrogens 1

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