4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylindolizine-8-carbonyl]amino]methyl]benzoic acid

C34H25FN2O3 — CID 176773198

About 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylindolizine-8-carbonyl]amino]methyl]benzoic acid

4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylindolizine-8-carbonyl]amino]methyl]benzoic acid (PubChem CID 176773198) has the molecular formula C34H25FN2O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylindolizine-8-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylindolizine-8-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 176773198
• Molecular Formula: C34H25FN2O3
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.18
• IUPAC Name: 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylindolizine-8-carbonyl]amino]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cn3ccc(Cc4ccc5c(F)cccc5c4)c23)cc1
• InChI: InChI=1S/C34H25FN2O3/c35-31-8-4-7-26-17-23(11-14-29(26)31)18-27-15-16-37-21-28(24-5-2-1-3-6-24)19-30(32(27)37)33(38)36-20-22-9-12-25(13-10-22)34(39)40/h1-17,19,21H,18,20H2,(H,36,38)(H,39,40)
• InChIKey: SHYCPDKVLHPRBZ-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 70.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylindolizine-8-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylindolizine-8-carbonyl]amino]methyl]benzoic acid (CID 176773198) is 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylindolizine-8-carbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylindolizine-8-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylindolizine-8-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cn3ccc(Cc4ccc5c(F)cccc5c4)c23)cc1.

What is the InChIKey of 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylindolizine-8-carbonyl]amino]methyl]benzoic acid?

The InChIKey is SHYCPDKVLHPRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25FN2O3/c35-31-8-4-7-26-17-23(11-14-29(26)31)18-27-15-16-37-21-28(24-5-2-1-3-6-24)19-30(32(27)37)33(38)36-20-22-9-12-25(13-10-22)34(39)40/h1-17,19,21H,18,20H2,(H,36,38)(H,39,40).

What are the key properties of 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylindolizine-8-carbonyl]amino]methyl]benzoic acid?

4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylindolizine-8-carbonyl]amino]methyl]benzoic acid has a molecular weight of 528.58 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylindolizine-8-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176773198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).