2-[4-[[2,3-dimethyl-5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C35H34N4O3 — CID 78011188

About 2-[4-[[2,3-dimethyl-5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-dimethyl-5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 78011188) has the molecular formula C35H34N4O3 and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2,3-dimethyl-5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 78011188
• Molecular Formula: C35H34N4O3
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.26
• IUPAC Name: 2-[4-[[2,3-dimethyl-5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
• SMILES: Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3cnc4c(c3)CCCN4)cc12
• InChI: InChI=1S/C35H34N4O3/c1-21-23(3)39(20-24-10-12-25(13-11-24)29-8-4-5-9-30(29)35(41)42)32-15-14-27(18-31(21)32)34(40)38-22(2)28-17-26-7-6-16-36-33(26)37-19-28/h4-5,8-15,17-19,22H,6-7,16,20H2,1-3H3,(H,36,37)(H,38,40)(H,41,42)
• InChIKey: PTXJLRSAEDEEMD-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[2,3-dimethyl-5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 78011188) is 2-[4-[[2,3-dimethyl-5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3cnc4c(c3)CCCN4)cc12.

What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is PTXJLRSAEDEEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O3/c1-21-23(3)39(20-24-10-12-25(13-11-24)29-8-4-5-9-30(29)35(41)42)32-15-14-27(18-31(21)32)34(40)38-22(2)28-17-26-7-6-16-36-33(26)37-19-28/h4-5,8-15,17-19,22H,6-7,16,20H2,1-3H3,(H,36,37)(H,38,40)(H,41,42).

What are the key properties of 2-[4-[[2,3-dimethyl-5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[2,3-dimethyl-5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 558.68 g/mol, XLogP of 6.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2,3-dimethyl-5-[1-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 78011188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).