2-[3-[[6-[[(1S)-1-(3-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid

C38H48N2O4 — CID 171845518

About 2-[3-[[6-[[(1S)-1-(3-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid

2-[3-[[6-[[(1S)-1-(3-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 171845518) has the molecular formula C38H48N2O4 and a molecular weight of 596.81 g/mol. Its IUPAC name is 2-[3-[[6-[[(1S)-1-(3-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[6-[[(1S)-1-(3-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 171845518
• Molecular Formula: C38H48N2O4
• Molecular Weight: 596.81 g/mol
• Exact Mass: 596.36
• IUPAC Name: 2-[3-[[6-[[(1S)-1-(3-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
• SMILES: CCCCc1cccc([C@H](C)NC(=O)c2ccc3c(Cc4cccc(OC(C)(C)C(=O)O)c4)c(C)n(CC(C)(C)C)c3c2)c1
• InChI: InChI=1S/C38H48N2O4/c1-9-10-13-27-14-11-16-29(20-27)25(2)39-35(41)30-18-19-32-33(26(3)40(34(32)23-30)24-37(4,5)6)22-28-15-12-17-31(21-28)44-38(7,8)36(42)43/h11-12,14-21,23,25H,9-10,13,22,24H2,1-8H3,(H,39,41)(H,42,43)/t25-/m0/s1
• InChIKey: YOQSQLGMCZMOLX-VWLOTQADSA-N
• XLogP: 8.66
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.81
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
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 2-[3-[[6-[[(1S)-1-(3-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[[6-[[(1S)-1-(3-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 171845518) is 2-[3-[[6-[[(1S)-1-(3-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[[6-[[(1S)-1-(3-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[[6-[[(1S)-1-(3-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is CCCCc1cccc([C@H](C)NC(=O)c2ccc3c(Cc4cccc(OC(C)(C)C(=O)O)c4)c(C)n(CC(C)(C)C)c3c2)c1.

What is the InChIKey of 2-[3-[[6-[[(1S)-1-(3-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is YOQSQLGMCZMOLX-VWLOTQADSA-N. The full InChI is InChI=1S/C38H48N2O4/c1-9-10-13-27-14-11-16-29(20-27)25(2)39-35(41)30-18-19-32-33(26(3)40(34(32)23-30)24-37(4,5)6)22-28-15-12-17-31(21-28)44-38(7,8)36(42)43/h11-12,14-21,23,25H,9-10,13,22,24H2,1-8H3,(H,39,41)(H,42,43)/t25-/m0/s1.

What are the key properties of 2-[3-[[6-[[(1S)-1-(3-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?

2-[3-[[6-[[(1S)-1-(3-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 596.81 g/mol, XLogP of 8.66, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[6-[[(1S)-1-(3-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 171845518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).