2-[4-[[2,3-dimethyl-5-[2-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-3-methylphenoxy]acetic acid

C32H36N2O4 — CID 71089678

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

2-[4-[[2,3-dimethyl-5-[2-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-3-methylphenoxy]acetic acid (PubChem CID 71089678) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[2-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-3-methylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2,3-dimethyl-5-[2-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-3-methylphenoxy]acetic acid
• PubChem CID: 71089678
• Molecular Formula: C32H36N2O4
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.27
• IUPAC Name: 2-[4-[[2,3-dimethyl-5-[2-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-3-methylphenoxy]acetic acid
• SMILES: Cc1cc(OCC(=O)O)ccc1Cn1c(C)c(C)c2cc(C(=O)NCCc3cccc(C(C)C)c3)ccc21
• InChI: InChI=1S/C32H36N2O4/c1-20(2)25-8-6-7-24(16-25)13-14-33-32(37)26-10-12-30-29(17-26)22(4)23(5)34(30)18-27-9-11-28(15-21(27)3)38-19-31(35)36/h6-12,15-17,20H,13-14,18-19H2,1-5H3,(H,33,37)(H,35,36)
• InChIKey: MNGKPVIRCFHMGE-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	6.17
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-[2-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-3-methylphenoxy]acetic acid?

The IUPAC name of 2-[4-[[2,3-dimethyl-5-[2-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-3-methylphenoxy]acetic acid (CID 71089678) is 2-[4-[[2,3-dimethyl-5-[2-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-3-methylphenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[2-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-3-methylphenoxy]acetic acid is Cc1cc(OCC(=O)O)ccc1Cn1c(C)c(C)c2cc(C(=O)NCCc3cccc(C(C)C)c3)ccc21.

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

The InChIKey is MNGKPVIRCFHMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-20(2)25-8-6-7-24(16-25)13-14-33-32(37)26-10-12-30-29(17-26)22(4)23(5)34(30)18-27-9-11-28(15-21(27)3)38-19-31(35)36/h6-12,15-17,20H,13-14,18-19H2,1-5H3,(H,33,37)(H,35,36).

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

2-[4-[[2,3-dimethyl-5-[2-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-3-methylphenoxy]acetic acid has a molecular weight of 512.65 g/mol, XLogP of 6.17, 10 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-[2-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-3-methylphenoxy]acetic acid is sourced from PubChem (CID 71089678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).