3-[1-[(4-chlorophenyl)methyl]-5-[(1S)-1-(2,3-dihydro-1H-indol-2-yl)-2-oxopropoxy]-3-(2-methylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid

C35H39ClN2O4 — CID 68953232

About 3-[1-[(4-chlorophenyl)methyl]-5-[(1S)-1-(2,3-dihydro-1H-indol-2-yl)-2-oxopropoxy]-3-(2-methylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid

3-[1-[(4-chlorophenyl)methyl]-5-[(1S)-1-(2,3-dihydro-1H-indol-2-yl)-2-oxopropoxy]-3-(2-methylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 68953232) has the molecular formula C35H39ClN2O4 and a molecular weight of 587.16 g/mol. Its IUPAC name is 3-[1-[(4-chlorophenyl)methyl]-5-[(1S)-1-(2,3-dihydro-1H-indol-2-yl)-2-oxopropoxy]-3-(2-methylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[1-[(4-chlorophenyl)methyl]-5-[(1S)-1-(2,3-dihydro-1H-indol-2-yl)-2-oxopropoxy]-3-(2-methylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 68953232
• Molecular Formula: C35H39ClN2O4
• Molecular Weight: 587.16 g/mol
• Exact Mass: 586.26
• IUPAC Name: 3-[1-[(4-chlorophenyl)methyl]-5-[(1S)-1-(2,3-dihydro-1H-indol-2-yl)-2-oxopropoxy]-3-(2-methylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(=O)[C@@H](Oc1ccc2c(c1)c(CC(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1)C1Cc2ccccc2N1
• InChI: InChI=1S/C35H39ClN2O4/c1-21(2)16-27-28-18-26(42-33(22(3)39)30-17-24-8-6-7-9-29(24)37-30)14-15-31(28)38(20-23-10-12-25(36)13-11-23)32(27)19-35(4,5)34(40)41/h6-15,18,21,30,33,37H,16-17,19-20H2,1-5H3,(H,40,41)/t30?,33-/m1/s1
• InChIKey: ASGOLQFPDLSBPH-FULUQAKVSA-N
• XLogP: 7.57
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.16
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
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 3-[1-[(4-chlorophenyl)methyl]-5-[(1S)-1-(2,3-dihydro-1H-indol-2-yl)-2-oxopropoxy]-3-(2-methylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-5-[(1S)-1-(2,3-dihydro-1H-indol-2-yl)-2-oxopropoxy]-3-(2-methylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid (CID 68953232) is 3-[1-[(4-chlorophenyl)methyl]-5-[(1S)-1-(2,3-dihydro-1H-indol-2-yl)-2-oxopropoxy]-3-(2-methylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[1-[(4-chlorophenyl)methyl]-5-[(1S)-1-(2,3-dihydro-1H-indol-2-yl)-2-oxopropoxy]-3-(2-methylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[1-[(4-chlorophenyl)methyl]-5-[(1S)-1-(2,3-dihydro-1H-indol-2-yl)-2-oxopropoxy]-3-(2-methylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid is CC(=O)[C@@H](Oc1ccc2c(c1)c(CC(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1)C1Cc2ccccc2N1.

What is the InChIKey of 3-[1-[(4-chlorophenyl)methyl]-5-[(1S)-1-(2,3-dihydro-1H-indol-2-yl)-2-oxopropoxy]-3-(2-methylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is ASGOLQFPDLSBPH-FULUQAKVSA-N. The full InChI is InChI=1S/C35H39ClN2O4/c1-21(2)16-27-28-18-26(42-33(22(3)39)30-17-24-8-6-7-9-29(24)37-30)14-15-31(28)38(20-23-10-12-25(36)13-11-23)32(27)19-35(4,5)34(40)41/h6-15,18,21,30,33,37H,16-17,19-20H2,1-5H3,(H,40,41)/t30?,33-/m1/s1.

What are the key properties of 3-[1-[(4-chlorophenyl)methyl]-5-[(1S)-1-(2,3-dihydro-1H-indol-2-yl)-2-oxopropoxy]-3-(2-methylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid?

3-[1-[(4-chlorophenyl)methyl]-5-[(1S)-1-(2,3-dihydro-1H-indol-2-yl)-2-oxopropoxy]-3-(2-methylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 587.16 g/mol, XLogP of 7.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(4-chlorophenyl)methyl]-5-[(1S)-1-(2,3-dihydro-1H-indol-2-yl)-2-oxopropoxy]-3-(2-methylpropyl)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 68953232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).