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

C38H48N2O4 — CID 171845629

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

2-[3-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 171845629) has the molecular formula C38H48N2O4 and a molecular weight of 596.81 g/mol. Its IUPAC name is 2-[3-[[6-[[(1S)-1-(3-tert-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-tert-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 171845629
• Molecular Formula: C38H48N2O4
• Molecular Weight: 596.81 g/mol
• Exact Mass: 596.36
• IUPAC Name: 2-[3-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
• SMILES: Cc1c(Cc2cccc(OC(C)(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)(C)C)c3)cc2n1CC(C)(C)C
• InChI: InChI=1S/C38H48N2O4/c1-24(27-14-12-15-29(21-27)37(6,7)8)39-34(41)28-17-18-31-32(25(2)40(33(31)22-28)23-36(3,4)5)20-26-13-11-16-30(19-26)44-38(9,10)35(42)43/h11-19,21-22,24H,20,23H2,1-10H3,(H,39,41)(H,42,43)/t24-/m0/s1
• InChIKey: CIGQAAQNWZFMJE-DEOSSOPVSA-N
• XLogP: 8.62
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.81
LogP ≤ 5	8.62
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-tert-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-tert-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 171845629) is 2-[3-[[6-[[(1S)-1-(3-tert-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-tert-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-tert-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is Cc1c(Cc2cccc(OC(C)(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)(C)C)c3)cc2n1CC(C)(C)C.

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

The InChIKey is CIGQAAQNWZFMJE-DEOSSOPVSA-N. The full InChI is InChI=1S/C38H48N2O4/c1-24(27-14-12-15-29(21-27)37(6,7)8)39-34(41)28-17-18-31-32(25(2)40(33(31)22-28)23-36(3,4)5)20-26-13-11-16-30(19-26)44-38(9,10)35(42)43/h11-19,21-22,24H,20,23H2,1-10H3,(H,39,41)(H,42,43)/t24-/m0/s1.

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

2-[3-[[6-[[(1S)-1-(3-tert-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 8.62, 9 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-tert-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 171845629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).