4-[(1S)-1-[[3-[(4-chlorophenyl)methyl]-7-(3,4-difluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid

C31H23ClF2N2O3 — CID 176771241

About 4-[(1S)-1-[[3-[(4-chlorophenyl)methyl]-7-(3,4-difluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[3-[(4-chlorophenyl)methyl]-7-(3,4-difluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176771241) has the molecular formula C31H23ClF2N2O3 and a molecular weight of 544.99 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-[(4-chlorophenyl)methyl]-7-(3,4-difluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[3-[(4-chlorophenyl)methyl]-7-(3,4-difluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176771241
• Molecular Formula: C31H23ClF2N2O3
• Molecular Weight: 544.99 g/mol
• Exact Mass: 544.14
• IUPAC Name: 4-[(1S)-1-[[3-[(4-chlorophenyl)methyl]-7-(3,4-difluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2ccc(F)c(F)c2)cc2ccc(Cc3ccc(Cl)cc3)n12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C31H23ClF2N2O3/c1-18(20-4-6-21(7-5-20)31(38)39)35-30(37)29-17-23(22-8-13-27(33)28(34)16-22)15-26-12-11-25(36(26)29)14-19-2-9-24(32)10-3-19/h2-13,15-18H,14H2,1H3,(H,35,37)(H,38,39)/t18-/m0/s1
• InChIKey: NXYGIXWLHNLRIH-SFHVURJKSA-N
• XLogP: 7.32
• TPSA: 70.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.99
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[3-[(4-chlorophenyl)methyl]-7-(3,4-difluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[3-[(4-chlorophenyl)methyl]-7-(3,4-difluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid (CID 176771241) is 4-[(1S)-1-[[3-[(4-chlorophenyl)methyl]-7-(3,4-difluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[3-[(4-chlorophenyl)methyl]-7-(3,4-difluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[3-[(4-chlorophenyl)methyl]-7-(3,4-difluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccc(F)c(F)c2)cc2ccc(Cc3ccc(Cl)cc3)n12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[3-[(4-chlorophenyl)methyl]-7-(3,4-difluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is NXYGIXWLHNLRIH-SFHVURJKSA-N. The full InChI is InChI=1S/C31H23ClF2N2O3/c1-18(20-4-6-21(7-5-20)31(38)39)35-30(37)29-17-23(22-8-13-27(33)28(34)16-22)15-26-12-11-25(36(26)29)14-19-2-9-24(32)10-3-19/h2-13,15-18H,14H2,1H3,(H,35,37)(H,38,39)/t18-/m0/s1.

What are the key properties of 4-[(1S)-1-[[3-[(4-chlorophenyl)methyl]-7-(3,4-difluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[3-[(4-chlorophenyl)methyl]-7-(3,4-difluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 544.99 g/mol, XLogP of 7.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[3-[(4-chlorophenyl)methyl]-7-(3,4-difluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176771241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).