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

C35H39ClN2O4S — CID 46227669

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

3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 46227669) has the molecular formula C35H39ClN2O4S and a molecular weight of 619.23 g/mol. Its IUPAC name is 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 46227669
• Molecular Formula: C35H39ClN2O4S
• Molecular Weight: 619.23 g/mol
• Exact Mass: 618.23
• IUPAC Name: 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C35H39ClN2O4S/c1-22(39)38-26(17-24-9-7-8-10-29(24)38)21-42-27-15-16-30-28(18-27)32(43-34(2,3)4)31(19-35(5,6)33(40)41)37(30)20-23-11-13-25(36)14-12-23/h7-16,18,26H,17,19-21H2,1-6H3,(H,40,41)/t26-/m0/s1
• InChIKey: HDOVLJSWFVNUOQ-SANMLTNESA-N
• XLogP: 8.24
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.23
LogP ≤ 5	8.24
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]-3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid (CID 46227669) is 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid.

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

The canonical SMILES for 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid is CC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(SC(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]-3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is HDOVLJSWFVNUOQ-SANMLTNESA-N. The full InChI is InChI=1S/C35H39ClN2O4S/c1-22(39)38-26(17-24-9-7-8-10-29(24)38)21-42-27-15-16-30-28(18-27)32(43-34(2,3)4)31(19-35(5,6)33(40)41)37(30)20-23-11-13-25(36)14-12-23/h7-16,18,26H,17,19-21H2,1-6H3,(H,40,41)/t26-/m0/s1.

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

3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 619.23 g/mol, XLogP of 8.24, 9 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]-3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 46227669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).