4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid

C33H29N3O3 — CID 123306817

About 4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid

4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid (PubChem CID 123306817) has the molecular formula C33H29N3O3 and a molecular weight of 515.61 g/mol. Its IUPAC name is 4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid
• PubChem CID: 123306817
• Molecular Formula: C33H29N3O3
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.22
• IUPAC Name: 4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid
• SMILES: [H]/N=C(\C)C(C(C)=O)c1ccc2c(-c3ccc(C(=O)O)c(C)c3)cn(C(c3ccccc3)c3ccccn3)c2c1
• InChI: InChI=1S/C33H29N3O3/c1-20-17-24(12-14-26(20)33(38)39)28-19-36(30-18-25(13-15-27(28)30)31(21(2)34)22(3)37)32(23-9-5-4-6-10-23)29-11-7-8-16-35-29/h4-19,31-32,34H,1-3H3,(H,38,39)/b34-21+
• InChIKey: CHOJEFPSCZPJAK-KEIPNQJHSA-N
• XLogP: 7.06
• TPSA: 96.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid?

The IUPAC name of 4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid (CID 123306817) is 4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid.

What is the SMILES notation for 4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid?

The canonical SMILES for 4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid is [H]/N=C(\C)C(C(C)=O)c1ccc2c(-c3ccc(C(=O)O)c(C)c3)cn(C(c3ccccc3)c3ccccn3)c2c1.

What is the InChIKey of 4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid?

The InChIKey is CHOJEFPSCZPJAK-KEIPNQJHSA-N. The full InChI is InChI=1S/C33H29N3O3/c1-20-17-24(12-14-26(20)33(38)39)28-19-36(30-18-25(13-15-27(28)30)31(21(2)34)22(3)37)32(23-9-5-4-6-10-23)29-11-7-8-16-35-29/h4-19,31-32,34H,1-3H3,(H,38,39)/b34-21+.

What are the key properties of 4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid?

4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid has a molecular weight of 515.61 g/mol, XLogP of 7.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 123306817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).