4-[(1H-indole-5-carbonylamino)methyl]benzoic acid

C17H14N2O3 — CID 141342691

IUPAC4-[(1H-indole-5-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C17H14N2O3/c20-16(14-5-6-15-13(9-14)7-8-18-15)19-10-11-1-3-12(4-2-11)17(21)22/h1-9,18H,10H2,(H,19,20)(H,21,22)
InChIKeyVKEKDAUHQIKTSK-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.80
Rot. Bonds4

About 4-[(1H-indole-5-carbonylamino)methyl]benzoic acid

4-[(1H-indole-5-carbonylamino)methyl]benzoic acid (PubChem CID 141342691) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[(1H-indole-5-carbonylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1H-indole-5-carbonylamino)methyl]benzoic acid
PubChem CID141342691
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name4-[(1H-indole-5-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C17H14N2O3/c20-16(14-5-6-15-13(9-14)7-8-18-15)19-10-11-1-3-12(4-2-11)17(21)22/h1-9,18H,10H2,(H,19,20)(H,21,22)
InChIKeyVKEKDAUHQIKTSK-UHFFFAOYSA-N
XLogP2.80
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1H-indole-6-carbonylamino)methyl]benzoic acid
CID 84761714
N-[(3-chloro-4-fluorophenyl)methyl]-1H-indole-5-carboxamide
CID 63718652
N-[(3-fluorophenyl)methyl]-1H-indole-5-carboxamide
CID 63716942
N-[(2,4-diaminoquinazolin-6-yl)methyl]-1H-indole-5-carboxamide
CID 172622957
N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1H-indole-5-carboxamide
CID 154860077
4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
CID 56850410
N-(1H-indol-5-ylmethyl)-4-(trifluoromethoxy)benzamide
CID 68637610
N-(2-amino-2-methylpropyl)-1H-indole-5-carboxamide
CID 113282701
N-(6-hydroxyhexyl)-1H-indole-5-carboxamide
CID 103918779
N-prop-2-ynyl-1H-indole-5-carboxamide
CID 63717307
2-[(1H-indole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220172
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-indole-5-carboxamide
CID 59802724

Frequently Asked Questions

What is the IUPAC name of 4-[(1H-indole-5-carbonylamino)methyl]benzoic acid?
The IUPAC name of 4-[(1H-indole-5-carbonylamino)methyl]benzoic acid (CID 141342691) is 4-[(1H-indole-5-carbonylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(1H-indole-5-carbonylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(1H-indole-5-carbonylamino)methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2ccc3[nH]ccc3c2)cc1.
What is the InChIKey of 4-[(1H-indole-5-carbonylamino)methyl]benzoic acid?
The InChIKey is VKEKDAUHQIKTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c20-16(14-5-6-15-13(9-14)7-8-18-15)19-10-11-1-3-12(4-2-11)17(21)22/h1-9,18H,10H2,(H,19,20)(H,21,22).
What are the key properties of 4-[(1H-indole-5-carbonylamino)methyl]benzoic acid?
4-[(1H-indole-5-carbonylamino)methyl]benzoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1H-indole-5-carbonylamino)methyl]benzoic acid is sourced from PubChem (CID 141342691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).