3-[9-[[4-[2-(2,5-dihydropyrrol-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid

C34H37N3O4 — CID 11757322

About 3-[9-[[4-[2-(2,5-dihydropyrrol-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid

3-[9-[[4-[2-(2,5-dihydropyrrol-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid (PubChem CID 11757322) has the molecular formula C34H37N3O4 and a molecular weight of 551.69 g/mol. Its IUPAC name is 3-[9-[[4-[2-(2,5-dihydropyrrol-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[9-[[4-[2-(2,5-dihydropyrrol-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid
• PubChem CID: 11757322
• Molecular Formula: C34H37N3O4
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.28
• IUPAC Name: 3-[9-[[4-[2-(2,5-dihydropyrrol-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid
• SMILES: Cc1nc2c(c(C)c1CCC(=O)O)c1ccccc1n2Cc1ccc(C(C(=O)N2CC=CC2)C2CCOCC2)cc1
• InChI: InChI=1S/C34H37N3O4/c1-22-27(13-14-30(38)39)23(2)35-33-31(22)28-7-3-4-8-29(28)37(33)21-24-9-11-25(12-10-24)32(26-15-19-41-20-16-26)34(40)36-17-5-6-18-36/h3-12,26,32H,13-21H2,1-2H3,(H,38,39)
• InChIKey: GDRVIEXSNFJEDP-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-[[4-[2-(2,5-dihydropyrrol-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid?

The IUPAC name of 3-[9-[[4-[2-(2,5-dihydropyrrol-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid (CID 11757322) is 3-[9-[[4-[2-(2,5-dihydropyrrol-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid.

What is the SMILES notation for 3-[9-[[4-[2-(2,5-dihydropyrrol-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid?

The canonical SMILES for 3-[9-[[4-[2-(2,5-dihydropyrrol-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid is Cc1nc2c(c(C)c1CCC(=O)O)c1ccccc1n2Cc1ccc(C(C(=O)N2CC=CC2)C2CCOCC2)cc1.

What is the InChIKey of 3-[9-[[4-[2-(2,5-dihydropyrrol-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid?

The InChIKey is GDRVIEXSNFJEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O4/c1-22-27(13-14-30(38)39)23(2)35-33-31(22)28-7-3-4-8-29(28)37(33)21-24-9-11-25(12-10-24)32(26-15-19-41-20-16-26)34(40)36-17-5-6-18-36/h3-12,26,32H,13-21H2,1-2H3,(H,38,39).

What are the key properties of 3-[9-[[4-[2-(2,5-dihydropyrrol-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid?

3-[9-[[4-[2-(2,5-dihydropyrrol-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid has a molecular weight of 551.69 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[[4-[2-(2,5-dihydropyrrol-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid is sourced from PubChem (CID 11757322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).