1-cyclohexyl-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid

C27H24N4O2 — CID 5276052

IUPAC1-cyclohexyl-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cc[nH]c4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C27H24N4O2/c32-27(33)19-8-11-25-24(15-19)30-26(31(25)21-4-2-1-3-5-21)18-7-10-22-17(14-18)6-9-23(29-22)20-12-13-28-16-20/h6-16,21,28H,1-5H2,(H,32,33)
InChIKeyIMXABVBXRCQCCL-UHFFFAOYSA-N
MW436.52 g/mol
LogP6.45
Rot. Bonds4

About 1-cyclohexyl-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276052) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5276052
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name1-cyclohexyl-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cc[nH]c4)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C27H24N4O2/c32-27(33)19-8-11-25-24(15-19)30-26(31(25)21-4-2-1-3-5-21)18-7-10-22-17(14-18)6-9-23(29-22)20-12-13-28-16-20/h6-16,21,28H,1-5H2,(H,32,33)
InChIKeyIMXABVBXRCQCCL-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-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276052) is 1-cyclohexyl-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cc[nH]c4)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is IMXABVBXRCQCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c32-27(33)19-8-11-25-24(15-19)30-26(31(25)21-4-2-1-3-5-21)18-7-10-22-17(14-18)6-9-23(29-22)20-12-13-28-16-20/h6-16,21,28H,1-5H2,(H,32,33).
What are the key properties of 1-cyclohexyl-2-[2-(1H-pyrrol-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-(1H-pyrrol-3-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-3-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).