1-cyclohexyl-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid

C27H24N4O2 — CID 5276070

IUPAC1-cyclohexyl-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccc[nH]4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C27H24N4O2/c32-27(33)19-10-13-25-24(16-19)30-26(31(25)20-5-2-1-3-6-20)18-9-11-21-17(15-18)8-12-23(29-21)22-7-4-14-28-22/h4,7-16,20,28H,1-3,5-6H2,(H,32,33)
InChIKeyGCZXYNJBRRHEFL-UHFFFAOYSA-N
MW436.52 g/mol
LogP6.45
Rot. Bonds4

About 1-cyclohexyl-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276070) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5276070
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name1-cyclohexyl-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccc[nH]4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C27H24N4O2/c32-27(33)19-10-13-25-24(16-19)30-26(31(25)20-5-2-1-3-6-20)18-9-11-21-17(15-18)8-12-23(29-21)22-7-4-14-28-22/h4,7-16,20,28H,1-3,5-6H2,(H,32,33)
InChIKeyGCZXYNJBRRHEFL-UHFFFAOYSA-N
XLogP6.45
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276070) is 1-cyclohexyl-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccc[nH]4)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is GCZXYNJBRRHEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c32-27(33)19-10-13-25-24(16-19)30-26(31(25)20-5-2-1-3-6-20)18-9-11-21-17(15-18)8-12-23(29-21)22-7-4-14-28-22/h4,7-16,20,28H,1-3,5-6H2,(H,32,33).
What are the key properties of 1-cyclohexyl-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 436.52 g/mol, XLogP of 6.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).