phenyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxylate

C36H25FN4O3 — CID 70110581

About phenyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxylate

phenyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxylate (PubChem CID 70110581) has the molecular formula C36H25FN4O3 and a molecular weight of 580.62 g/mol. Its IUPAC name is phenyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: phenyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxylate
• PubChem CID: 70110581
• Molecular Formula: C36H25FN4O3
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.19
• IUPAC Name: phenyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxylate
• SMILES: Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)Oc3ccccc3)c3cc(-c4ccc(F)cc4)ccc23)cc1
• InChI: InChI=1S/C36H25FN4O3/c1-23-39-32-20-38-18-17-33(32)40(23)21-24-7-9-26(10-8-24)35(42)31-22-41(36(43)44-29-5-3-2-4-6-29)34-19-27(13-16-30(31)34)25-11-14-28(37)15-12-25/h2-20,22H,21H2,1H3
• InChIKey: BWMLHNXGQQOPPM-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 79.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of phenyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxylate?

The IUPAC name of phenyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxylate (CID 70110581) is phenyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxylate.

What is the SMILES notation for phenyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxylate?

The canonical SMILES for phenyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxylate is Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)Oc3ccccc3)c3cc(-c4ccc(F)cc4)ccc23)cc1.

What is the InChIKey of phenyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxylate?

The InChIKey is BWMLHNXGQQOPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25FN4O3/c1-23-39-32-20-38-18-17-33(32)40(23)21-24-7-9-26(10-8-24)35(42)31-22-41(36(43)44-29-5-3-2-4-6-29)34-19-27(13-16-30(31)34)25-11-14-28(37)15-12-25/h2-20,22H,21H2,1H3.

What are the key properties of phenyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxylate?

phenyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxylate has a molecular weight of 580.62 g/mol, XLogP of 7.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxylate is sourced from PubChem (CID 70110581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).