4-[(1S)-1-[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenylindolizine-5-carbonyl]amino]ethyl]benzoic acid

C35H25FN2O4 — CID 176771356

About 4-[(1S)-1-[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenylindolizine-5-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenylindolizine-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176771356) has the molecular formula C35H25FN2O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenylindolizine-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenylindolizine-5-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176771356
• Molecular Formula: C35H25FN2O4
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.18
• IUPAC Name: 4-[(1S)-1-[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenylindolizine-5-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2ccccc2)cc2ccc(C(=O)c3ccc4cc(F)ccc4c3)n12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C35H25FN2O4/c1-21(22-7-9-24(10-8-22)35(41)42)37-34(40)32-20-28(23-5-3-2-4-6-23)19-30-15-16-31(38(30)32)33(39)27-12-11-26-18-29(36)14-13-25(26)17-27/h2-21H,1H3,(H,37,40)(H,41,42)/t21-/m0/s1
• InChIKey: MSZDDEUHCNMDLU-NRFANRHFSA-N
• XLogP: 7.32
• TPSA: 87.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenylindolizine-5-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenylindolizine-5-carbonyl]amino]ethyl]benzoic acid (CID 176771356) is 4-[(1S)-1-[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenylindolizine-5-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenylindolizine-5-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenylindolizine-5-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccccc2)cc2ccc(C(=O)c3ccc4cc(F)ccc4c3)n12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenylindolizine-5-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is MSZDDEUHCNMDLU-NRFANRHFSA-N. The full InChI is InChI=1S/C35H25FN2O4/c1-21(22-7-9-24(10-8-22)35(41)42)37-34(40)32-20-28(23-5-3-2-4-6-23)19-30-15-16-31(38(30)32)33(39)27-12-11-26-18-29(36)14-13-25(26)17-27/h2-21H,1H3,(H,37,40)(H,41,42)/t21-/m0/s1.

What are the key properties of 4-[(1S)-1-[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenylindolizine-5-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenylindolizine-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 556.59 g/mol, XLogP of 7.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[3-(6-fluoronaphthalene-2-carbonyl)-7-phenylindolizine-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176771356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).