4-[[[1-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)indolizine-8-carbonyl]amino]methyl]benzoic acid

C30H21ClF2N2O3 — CID 176772540

About 4-[[[1-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)indolizine-8-carbonyl]amino]methyl]benzoic acid

4-[[[1-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)indolizine-8-carbonyl]amino]methyl]benzoic acid (PubChem CID 176772540) has the molecular formula C30H21ClF2N2O3 and a molecular weight of 530.96 g/mol. Its IUPAC name is 4-[[[1-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)indolizine-8-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[1-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)indolizine-8-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 176772540
• Molecular Formula: C30H21ClF2N2O3
• Molecular Weight: 530.96 g/mol
• Exact Mass: 530.12
• IUPAC Name: 4-[[[1-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)indolizine-8-carbonyl]amino]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(CNC(=O)c2cc(-c3ccc(F)c(F)c3)cn3ccc(Cc4ccc(Cl)cc4)c23)cc1
• InChI: InChI=1S/C30H21ClF2N2O3/c31-24-8-3-18(4-9-24)13-22-11-12-35-17-23(21-7-10-26(32)27(33)15-21)14-25(28(22)35)29(36)34-16-19-1-5-20(6-2-19)30(37)38/h1-12,14-15,17H,13,16H2,(H,34,36)(H,37,38)
• InChIKey: WGKSMPXXQWBDEN-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 70.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.96
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)indolizine-8-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[1-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)indolizine-8-carbonyl]amino]methyl]benzoic acid (CID 176772540) is 4-[[[1-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)indolizine-8-carbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[1-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)indolizine-8-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[1-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)indolizine-8-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3ccc(F)c(F)c3)cn3ccc(Cc4ccc(Cl)cc4)c23)cc1.

What is the InChIKey of 4-[[[1-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)indolizine-8-carbonyl]amino]methyl]benzoic acid?

The InChIKey is WGKSMPXXQWBDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF2N2O3/c31-24-8-3-18(4-9-24)13-22-11-12-35-17-23(21-7-10-26(32)27(33)15-21)14-25(28(22)35)29(36)34-16-19-1-5-20(6-2-19)30(37)38/h1-12,14-15,17H,13,16H2,(H,34,36)(H,37,38).

What are the key properties of 4-[[[1-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)indolizine-8-carbonyl]amino]methyl]benzoic acid?

4-[[[1-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)indolizine-8-carbonyl]amino]methyl]benzoic acid has a molecular weight of 530.96 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[1-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)indolizine-8-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176772540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).