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

C35H37ClN2O5 — CID 46227663

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

3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 46227663) has the molecular formula C35H37ClN2O5 and a molecular weight of 601.14 g/mol. Its IUPAC name is 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)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-(2-methylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 46227663
• Molecular Formula: C35H37ClN2O5
• Molecular Weight: 601.14 g/mol
• Exact Mass: 600.24
• IUPAC Name: 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(C(=O)C(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C35H37ClN2O5/c1-21(2)33(40)32-28-17-27(43-20-26-16-24-8-6-7-9-29(24)38(26)22(3)39)14-15-30(28)37(19-23-10-12-25(36)13-11-23)31(32)18-35(4,5)34(41)42/h6-15,17,21,26H,16,18-20H2,1-5H3,(H,41,42)/t26-/m0/s1
• InChIKey: DJIUUFLBCJTONF-SANMLTNESA-N
• XLogP: 7.19
• TPSA: 88.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.14
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(2-methylpropanoyl)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-(2-methylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid (CID 46227663) is 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)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-(2-methylpropanoyl)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-(2-methylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid is CC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(C(=O)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-(2-methylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is DJIUUFLBCJTONF-SANMLTNESA-N. The full InChI is InChI=1S/C35H37ClN2O5/c1-21(2)33(40)32-28-17-27(43-20-26-16-24-8-6-7-9-29(24)38(26)22(3)39)14-15-30(28)37(19-23-10-12-25(36)13-11-23)31(32)18-35(4,5)34(41)42/h6-15,17,21,26H,16,18-20H2,1-5H3,(H,41,42)/t26-/m0/s1.

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

3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 601.14 g/mol, XLogP of 7.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2-methylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 46227663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).