N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-indole-4-carboxamide

C19H17BN2O4 — CID 161125396

IUPACN-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-indole-4-carboxamide
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1cccc3[nH]ccc13)C2
InChIInChI=1S/C19H17BN2O4/c1-11(23)13-5-2-4-12-10-17(20(25)26-18(12)13)22-19(24)15-6-3-7-16-14(15)8-9-21-16/h2-9,17,21,25H,10H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyRCNHEVFIVMKAFK-KRWDZBQOSA-N
MW348.17 g/mol
LogP2.12
Rot. Bonds3

About N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-indole-4-carboxamide

N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-indole-4-carboxamide (PubChem CID 161125396) has the molecular formula C19H17BN2O4 and a molecular weight of 348.17 g/mol. Its IUPAC name is N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-indole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-indole-4-carboxamide
PubChem CID161125396
Molecular FormulaC19H17BN2O4
Molecular Weight348.17 g/mol
Exact Mass348.13
IUPAC NameN-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-indole-4-carboxamide
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1cccc3[nH]ccc13)C2
InChIInChI=1S/C19H17BN2O4/c1-11(23)13-5-2-4-12-10-17(20(25)26-18(12)13)22-19(24)15-6-3-7-16-14(15)8-9-21-16/h2-9,17,21,25H,10H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyRCNHEVFIVMKAFK-KRWDZBQOSA-N
XLogP2.12
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-2-hydroxy-3-(naphthalene-1-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 163477697
(3R)-2-hydroxy-3-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271468
N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1H-indole-4-carboxamide
CID 91132074
N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-indole-4-carboxamide
CID 20872294
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137
N-cyclopentyl-1H-indole-4-carboxamide
CID 43582325
2-hydroxy-3-(pyrimidine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271067
3-(2-cyclohexylpropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 123558458
2-hydroxy-3-(5-oxohexanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749729
3-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271278
N-(3-azabicyclo[3.1.0]hexan-6-yl)-1H-indole-4-carboxamide
CID 43594493
2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 154053617

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-indole-4-carboxamide?
The IUPAC name of N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-indole-4-carboxamide (CID 161125396) is N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-indole-4-carboxamide.
What is the SMILES notation for N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-indole-4-carboxamide?
The canonical SMILES for N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-indole-4-carboxamide is CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1cccc3[nH]ccc13)C2.
What is the InChIKey of N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-indole-4-carboxamide?
The InChIKey is RCNHEVFIVMKAFK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17BN2O4/c1-11(23)13-5-2-4-12-10-17(20(25)26-18(12)13)22-19(24)15-6-3-7-16-14(15)8-9-21-16/h2-9,17,21,25H,10H2,1H3,(H,22,24)/t17-/m0/s1.
What are the key properties of N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-indole-4-carboxamide?
N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-indole-4-carboxamide has a molecular weight of 348.17 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-indole-4-carboxamide is sourced from PubChem (CID 161125396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).