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

C36H39ClN2O5 — CID 46227657

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

3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 46227657) has the molecular formula C36H39ClN2O5 and a molecular weight of 615.17 g/mol. Its IUPAC name is 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)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-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 46227657
• Molecular Formula: C36H39ClN2O5
• Molecular Weight: 615.17 g/mol
• Exact Mass: 614.25
• IUPAC Name: 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(C(=O)C(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C36H39ClN2O5/c1-22(40)39-26(17-24-9-7-8-10-29(24)39)21-44-27-15-16-30-28(18-27)32(33(41)35(2,3)4)31(19-36(5,6)34(42)43)38(30)20-23-11-13-25(37)14-12-23/h7-16,18,26H,17,19-21H2,1-6H3,(H,42,43)/t26-/m0/s1
• InChIKey: DGQYEDIUARKQLY-SANMLTNESA-N
• XLogP: 7.58
• TPSA: 88.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.17
LogP ≤ 5	7.58
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-(2,2-dimethylpropanoyl)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-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid (CID 46227657) is 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)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-(2,2-dimethylpropanoyl)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-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid is CC(=O)N1c2ccccc2C[C@H]1COc1ccc2c(c1)c(C(=O)C(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-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is DGQYEDIUARKQLY-SANMLTNESA-N. The full InChI is InChI=1S/C36H39ClN2O5/c1-22(40)39-26(17-24-9-7-8-10-29(24)39)21-44-27-15-16-30-28(18-27)32(33(41)35(2,3)4)31(19-36(5,6)34(42)43)38(30)20-23-11-13-25(37)14-12-23/h7-16,18,26H,17,19-21H2,1-6H3,(H,42,43)/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-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid?

3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 615.17 g/mol, XLogP of 7.58, 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]-1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 46227657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).