4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid

C20H17N3O4 — CID 58437377

IUPAC4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid
SMILESCOCCNC(=O)c1ccc2c(c1)c(C#N)cn2-c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H17N3O4/c1-27-9-8-22-19(24)14-4-7-18-17(10-14)15(11-21)12-23(18)16-5-2-13(3-6-16)20(25)26/h2-7,10,12H,8-9H2,1H3,(H,22,24)(H,25,26)
InChIKeyVURCYFXQIFDQCP-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.58
Rot. Bonds6

About 4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid

4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid (PubChem CID 58437377) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid
PubChem CID58437377
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid
SMILESCOCCNC(=O)c1ccc2c(c1)c(C#N)cn2-c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H17N3O4/c1-27-9-8-22-19(24)14-4-7-18-17(10-14)15(11-21)12-23(18)16-5-2-13(3-6-16)20(25)26/h2-7,10,12H,8-9H2,1H3,(H,22,24)(H,25,26)
InChIKeyVURCYFXQIFDQCP-UHFFFAOYSA-N
XLogP2.58
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Carmoxirole
CID 57364
1H-Indole-5-Carboxylic Acid
CID 74280
Indocate
CID 65776
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
3-Substituted indolin-2-one 11b
CID 5329139
5-Carboxytryptamine
CID 19605739
methyl 1-methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-5-carboxylate
CID 5327679
2-(Dimethylamino)ethyl 2,3-dimethyl-1-benzylindole-5-carboxylate, butanedioic acid
CID 16187245
4-[(2E)-2-{[1-(propan-2-yl)-1H-indol-3-yl]methylidene}hydrazinyl]benzoic acid
CID 9657171
AY 28925
CID 127940
4-{4-[1-(2-ethoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}benzoic acid
CID 9822631
3-[4-(4-Phenyl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11280358

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid?
The IUPAC name of 4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid (CID 58437377) is 4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid is COCCNC(=O)c1ccc2c(c1)c(C#N)cn2-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid?
The InChIKey is VURCYFXQIFDQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-27-9-8-22-19(24)14-4-7-18-17(10-14)15(11-21)12-23(18)16-5-2-13(3-6-16)20(25)26/h2-7,10,12H,8-9H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid?
4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid has a molecular weight of 363.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid is sourced from PubChem (CID 58437377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).