4-[3-cyano-4-(1-propan-2-ylindol-3-yl)pyrrol-1-yl]benzoic acid

C23H19N3O2 — CID 59477967

IUPAC4-[3-cyano-4-(1-propan-2-ylindol-3-yl)pyrrol-1-yl]benzoic acid
SMILESCC(C)n1cc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)c2ccccc21
InChIInChI=1S/C23H19N3O2/c1-15(2)26-14-21(19-5-3-4-6-22(19)26)20-13-25(12-17(20)11-24)18-9-7-16(8-10-18)23(27)28/h3-10,12-15H,1-2H3,(H,27,28)
InChIKeyFGQUVYPYHAHFLU-UHFFFAOYSA-N
MW369.42 g/mol
LogP5.25
Rot. Bonds4

About 4-[3-cyano-4-(1-propan-2-ylindol-3-yl)pyrrol-1-yl]benzoic acid

4-[3-cyano-4-(1-propan-2-ylindol-3-yl)pyrrol-1-yl]benzoic acid (PubChem CID 59477967) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[3-cyano-4-(1-propan-2-ylindol-3-yl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-cyano-4-(1-propan-2-ylindol-3-yl)pyrrol-1-yl]benzoic acid
PubChem CID59477967
Molecular FormulaC23H19N3O2
Molecular Weight369.42 g/mol
Exact Mass369.15
IUPAC Name4-[3-cyano-4-(1-propan-2-ylindol-3-yl)pyrrol-1-yl]benzoic acid
SMILESCC(C)n1cc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)c2ccccc21
InChIInChI=1S/C23H19N3O2/c1-15(2)26-14-21(19-5-3-4-6-22(19)26)20-13-25(12-17(20)11-24)18-9-7-16(8-10-18)23(27)28/h3-10,12-15H,1-2H3,(H,27,28)
InChIKeyFGQUVYPYHAHFLU-UHFFFAOYSA-N
XLogP5.25
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.42
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Carmoxirole
CID 57364
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
CID 5327687
5-Carboxytryptamine
CID 19605739
4-[8-[(4-Cyclopropyl-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66766052
4-Cyclohexyl-2-methylpyrazolo[4,3-b]indole-7-carboxylic acid
CID 157037881
1,2,3-Trimethyl-1H-indole-5-carboxylic acid
CID 609042
2-(1-benzyl-1H-indol-3-yl)acetic acid
CID 11010889
Xanthine oxidase-IN-1
CID 25052183
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-[3-Cyano-1-(cyclopropylmethyl)indol-5-yl]pyridine-4-carboxylic acid
CID 51353128

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-(1-propan-2-ylindol-3-yl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[3-cyano-4-(1-propan-2-ylindol-3-yl)pyrrol-1-yl]benzoic acid (CID 59477967) is 4-[3-cyano-4-(1-propan-2-ylindol-3-yl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-cyano-4-(1-propan-2-ylindol-3-yl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-cyano-4-(1-propan-2-ylindol-3-yl)pyrrol-1-yl]benzoic acid is CC(C)n1cc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)c2ccccc21.
What is the InChIKey of 4-[3-cyano-4-(1-propan-2-ylindol-3-yl)pyrrol-1-yl]benzoic acid?
The InChIKey is FGQUVYPYHAHFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2/c1-15(2)26-14-21(19-5-3-4-6-22(19)26)20-13-25(12-17(20)11-24)18-9-7-16(8-10-18)23(27)28/h3-10,12-15H,1-2H3,(H,27,28).
What are the key properties of 4-[3-cyano-4-(1-propan-2-ylindol-3-yl)pyrrol-1-yl]benzoic acid?
4-[3-cyano-4-(1-propan-2-ylindol-3-yl)pyrrol-1-yl]benzoic acid has a molecular weight of 369.42 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-(1-propan-2-ylindol-3-yl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 59477967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).