2-[4-[[2,3-dimethyl-5-[1-(5-propan-2-yl-3-pyridinyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C35H35N3O3 — CID 78011156

About 2-[4-[[2,3-dimethyl-5-[1-(5-propan-2-yl-3-pyridinyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-dimethyl-5-[1-(5-propan-2-yl-3-pyridinyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 78011156) has the molecular formula C35H35N3O3 and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[1-(5-propan-2-yl-3-pyridinyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2,3-dimethyl-5-[1-(5-propan-2-yl-3-pyridinyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 78011156
• Molecular Formula: C35H35N3O3
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.27
• IUPAC Name: 2-[4-[[2,3-dimethyl-5-[1-(5-propan-2-yl-3-pyridinyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
• SMILES: Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3cncc(C(C)C)c3)cc12
• InChI: InChI=1S/C35H35N3O3/c1-21(2)28-16-29(19-36-18-28)23(4)37-34(39)27-14-15-33-32(17-27)22(3)24(5)38(33)20-25-10-12-26(13-11-25)30-8-6-7-9-31(30)35(40)41/h6-19,21,23H,20H2,1-5H3,(H,37,39)(H,40,41)
• InChIKey: NAXKJMAFDNTBEJ-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-propan-2-yl-3-pyridinyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[2,3-dimethyl-5-[1-(5-propan-2-yl-3-pyridinyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 78011156) is 2-[4-[[2,3-dimethyl-5-[1-(5-propan-2-yl-3-pyridinyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[1-(5-propan-2-yl-3-pyridinyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[1-(5-propan-2-yl-3-pyridinyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3cncc(C(C)C)c3)cc12.

What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[1-(5-propan-2-yl-3-pyridinyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is NAXKJMAFDNTBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O3/c1-21(2)28-16-29(19-36-18-28)23(4)37-34(39)27-14-15-33-32(17-27)22(3)24(5)38(33)20-25-10-12-26(13-11-25)30-8-6-7-9-31(30)35(40)41/h6-19,21,23H,20H2,1-5H3,(H,37,39)(H,40,41).

What are the key properties of 2-[4-[[2,3-dimethyl-5-[1-(5-propan-2-yl-3-pyridinyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[2,3-dimethyl-5-[1-(5-propan-2-yl-3-pyridinyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 545.68 g/mol, XLogP of 7.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2,3-dimethyl-5-[1-(5-propan-2-yl-3-pyridinyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 78011156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).