2-[3-chloro-4-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid

C32H35ClN2O4 — CID 78002004

About 2-[3-chloro-4-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid

2-[3-chloro-4-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 78002004) has the molecular formula C32H35ClN2O4 and a molecular weight of 547.10 g/mol. Its IUPAC name is 2-[3-chloro-4-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
• PubChem CID: 78002004
• Molecular Formula: C32H35ClN2O4
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.23
• IUPAC Name: 2-[3-chloro-4-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
• SMILES: Cc1c(C)n(Cc2ccc(OC(C)C(=O)O)cc2Cl)c2ccc(C(=O)NC(C)c3cccc(C(C)C)c3)cc12
• InChI: InChI=1S/C32H35ClN2O4/c1-18(2)23-8-7-9-24(14-23)20(4)34-31(36)25-11-13-30-28(15-25)19(3)21(5)35(30)17-26-10-12-27(16-29(26)33)39-22(6)32(37)38/h7-16,18,20,22H,17H2,1-6H3,(H,34,36)(H,37,38)
• InChIKey: WNXAXNUAJHPMKZ-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.10
LogP ≤ 5	7.43
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-[3-chloro-4-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?

The IUPAC name of 2-[3-chloro-4-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid (CID 78002004) is 2-[3-chloro-4-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid.

What is the SMILES notation for 2-[3-chloro-4-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?

The canonical SMILES for 2-[3-chloro-4-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid is Cc1c(C)n(Cc2ccc(OC(C)C(=O)O)cc2Cl)c2ccc(C(=O)NC(C)c3cccc(C(C)C)c3)cc12.

What is the InChIKey of 2-[3-chloro-4-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?

The InChIKey is WNXAXNUAJHPMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN2O4/c1-18(2)23-8-7-9-24(14-23)20(4)34-31(36)25-11-13-30-28(15-25)19(3)21(5)35(30)17-26-10-12-27(16-29(26)33)39-22(6)32(37)38/h7-16,18,20,22H,17H2,1-6H3,(H,34,36)(H,37,38).

What are the key properties of 2-[3-chloro-4-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?

2-[3-chloro-4-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 547.10 g/mol, XLogP of 7.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 78002004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).