3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid

C22H16N2O3 — CID 137469705

IUPAC3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(/C(=N/c3ccccc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C22H16N2O3/c25-21-19(17-12-11-15(22(26)27)13-18(17)24-21)20(14-7-3-1-4-8-14)23-16-9-5-2-6-10-16/h1-13,24-25H,(H,26,27)/b23-20+
InChIKeyPXXRZUVJYPJQQY-BSYVCWPDSA-N
MW356.38 g/mol
LogP4.74
Rot. Bonds4

About 3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid

3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid (PubChem CID 137469705) has the molecular formula C22H16N2O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid
PubChem CID137469705
Molecular FormulaC22H16N2O3
Molecular Weight356.38 g/mol
Exact Mass356.12
IUPAC Name3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(/C(=N/c3ccccc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C22H16N2O3/c25-21-19(17-12-11-15(22(26)27)13-18(17)24-21)20(14-7-3-1-4-8-14)23-16-9-5-2-6-10-16/h1-13,24-25H,(H,26,27)/b23-20+
InChIKeyPXXRZUVJYPJQQY-BSYVCWPDSA-N
XLogP4.74
TPSA85.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid
CID 135837786
2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid
CID 135492840
methyl 3-[N-(4-fluorophenyl)-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838048
1-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]ethanone
CID 135622117
3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid
CID 135837957
methyl 4-[[(6-amino-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
CID 135585870
3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid
CID 154432622
2-hydroxy-3-[N-[4-[2-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid
CID 137239910
ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837985
N-cyclobutyl-2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxamide
CID 136592418
ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838016
ethyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837732

Frequently Asked Questions

What is the IUPAC name of 3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid?
The IUPAC name of 3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid (CID 137469705) is 3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid is O=C(O)c1ccc2c(/C(=N/c3ccccc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of 3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid?
The InChIKey is PXXRZUVJYPJQQY-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H16N2O3/c25-21-19(17-12-11-15(22(26)27)13-18(17)24-21)20(14-7-3-1-4-8-14)23-16-9-5-2-6-10-16/h1-13,24-25H,(H,26,27)/b23-20+.
What are the key properties of 3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid?
3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid has a molecular weight of 356.38 g/mol, XLogP of 4.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylic acid is sourced from PubChem (CID 137469705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).