3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutyl)indol-2-yl]-2,2-dimethylpropanoic acid

C37H43ClN2O4 — CID 46227686

About 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutyl)indol-2-yl]-2,2-dimethylpropanoic acid

3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutyl)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 46227686) has the molecular formula C37H43ClN2O4 and a molecular weight of 615.21 g/mol. Its IUPAC name is 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutyl)indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutyl)indol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 46227686
• Molecular Formula: C37H43ClN2O4
• Molecular Weight: 615.21 g/mol
• Exact Mass: 614.29
• IUPAC Name: 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutyl)indol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(CCC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C37H43ClN2O4/c1-24(41)40-28(19-26-9-7-8-10-32(26)40)23-44-29-15-16-33-31(20-29)30(17-18-36(2,3)4)34(21-37(5,6)35(42)43)39(33)22-25-11-13-27(38)14-12-25/h7-16,20,28H,17-19,21-23H2,1-6H3,(H,42,43)/t28-/m0/s1
• InChIKey: NGKMJQHMKWIGRW-NDEPHWFRSA-N
• XLogP: 8.33
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.21
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
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 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutyl)indol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutyl)indol-2-yl]-2,2-dimethylpropanoic acid (CID 46227686) is 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutyl)indol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutyl)indol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutyl)indol-2-yl]-2,2-dimethylpropanoic acid is CC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(CCC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutyl)indol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is NGKMJQHMKWIGRW-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H43ClN2O4/c1-24(41)40-28(19-26-9-7-8-10-32(26)40)23-44-29-15-16-33-31(20-29)30(17-18-36(2,3)4)34(21-37(5,6)35(42)43)39(33)22-25-11-13-27(38)14-12-25/h7-16,20,28H,17-19,21-23H2,1-6H3,(H,42,43)/t28-/m0/s1.

What are the key properties of 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutyl)indol-2-yl]-2,2-dimethylpropanoic acid?

3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutyl)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 615.21 g/mol, XLogP of 8.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutyl)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 46227686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).