[4-[(1H-indole-2-carbonylamino)methyl]phenyl]boronic acid

C16H15BN2O3 — CID 140927918

IUPAC[4-[(1H-indole-2-carbonylamino)methyl]phenyl]boronic acid
SMILESO=C(NCc1ccc(B(O)O)cc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C16H15BN2O3/c20-16(15-9-12-3-1-2-4-14(12)19-15)18-10-11-5-7-13(8-6-11)17(21)22/h1-9,19,21-22H,10H2,(H,18,20)
InChIKeyZTLULQNDZPRVTG-UHFFFAOYSA-N
MW294.12 g/mol
LogP0.78
Rot. Bonds4

About [4-[(1H-indole-2-carbonylamino)methyl]phenyl]boronic acid

[4-[(1H-indole-2-carbonylamino)methyl]phenyl]boronic acid (PubChem CID 140927918) has the molecular formula C16H15BN2O3 and a molecular weight of 294.12 g/mol. Its IUPAC name is [4-[(1H-indole-2-carbonylamino)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(1H-indole-2-carbonylamino)methyl]phenyl]boronic acid
PubChem CID140927918
Molecular FormulaC16H15BN2O3
Molecular Weight294.12 g/mol
Exact Mass294.12
IUPAC Name[4-[(1H-indole-2-carbonylamino)methyl]phenyl]boronic acid
SMILESO=C(NCc1ccc(B(O)O)cc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C16H15BN2O3/c20-16(15-9-12-3-1-2-4-14(12)19-15)18-10-11-5-7-13(8-6-11)17(21)22/h1-9,19,21-22H,10H2,(H,18,20)
InChIKeyZTLULQNDZPRVTG-UHFFFAOYSA-N
XLogP0.78
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.12
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromophenyl)methyl]-1H-indole-2-carboxamide
CID 46921176
N-[(4-sulfamoylphenyl)methyl]-1H-indole-2-carboxamide
CID 23025509
N-[[4-(difluoromethoxy)phenyl]methyl]-1H-indole-2-carboxamide
CID 42006153
N-(furan-3-ylmethyl)-1H-indole-2-carboxamide
CID 47034241
N-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole-2-carboxamide
CID 9483409
N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1H-indole-2-carboxamide
CID 163196273
N-[(2-fluorophenyl)methyl]-1H-indole-2-carboxamide
CID 9374796
1-benzyl-3-(1H-indole-2-carbonylamino)thiourea
CID 29360278
N-[2-(1H-indole-2-carbonylamino)ethyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 29135128
N-(6-hydroxyhexyl)-1H-indole-2-carboxamide
CID 11492630
bis(N-benzyl-1H-indole-2-carboxamide);ethane;ethanol;1H-indole-2-carboxylic acid;methanol;phenylmethanamine
CID 159149105
N-benzyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride
CID 44666094

Frequently Asked Questions

What is the IUPAC name of [4-[(1H-indole-2-carbonylamino)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(1H-indole-2-carbonylamino)methyl]phenyl]boronic acid (CID 140927918) is [4-[(1H-indole-2-carbonylamino)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(1H-indole-2-carbonylamino)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(1H-indole-2-carbonylamino)methyl]phenyl]boronic acid is O=C(NCc1ccc(B(O)O)cc1)c1cc2ccccc2[nH]1.
What is the InChIKey of [4-[(1H-indole-2-carbonylamino)methyl]phenyl]boronic acid?
The InChIKey is ZTLULQNDZPRVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BN2O3/c20-16(15-9-12-3-1-2-4-14(12)19-15)18-10-11-5-7-13(8-6-11)17(21)22/h1-9,19,21-22H,10H2,(H,18,20).
What are the key properties of [4-[(1H-indole-2-carbonylamino)methyl]phenyl]boronic acid?
[4-[(1H-indole-2-carbonylamino)methyl]phenyl]boronic acid has a molecular weight of 294.12 g/mol, XLogP of 0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1H-indole-2-carbonylamino)methyl]phenyl]boronic acid is sourced from PubChem (CID 140927918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).