(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid

C33H38N2O4 — CID 71099709

About (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid

(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid (PubChem CID 71099709) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid
• PubChem CID: 71099709
• Molecular Formula: C33H38N2O4
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.28
• IUPAC Name: (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid
• SMILES: Cc1ccc(O[C@@H](C)C(=O)O)cc1Cn1c(C)c(C)c2cc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)ccc21
• InChI: InChI=1S/C33H38N2O4/c1-19(2)25-9-8-10-26(15-25)22(5)34-32(36)27-12-14-31-30(17-27)21(4)23(6)35(31)18-28-16-29(13-11-20(28)3)39-24(7)33(37)38/h8-17,19,22,24H,18H2,1-7H3,(H,34,36)(H,37,38)/t22-,24-/m0/s1
• InChIKey: YEXLPMKMKPDDPA-UPVQGACJSA-N
• XLogP: 7.08
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	7.08
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 (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid?

The IUPAC name of (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid (CID 71099709) is (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid is Cc1ccc(O[C@@H](C)C(=O)O)cc1Cn1c(C)c(C)c2cc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)ccc21.

What is the InChIKey of (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid?

The InChIKey is YEXLPMKMKPDDPA-UPVQGACJSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-19(2)25-9-8-10-26(15-25)22(5)34-32(36)27-12-14-31-30(17-27)21(4)23(6)35(31)18-28-16-29(13-11-20(28)3)39-24(7)33(37)38/h8-17,19,22,24H,18H2,1-7H3,(H,34,36)(H,37,38)/t22-,24-/m0/s1.

What are the key properties of (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid?

(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid has a molecular weight of 526.68 g/mol, XLogP of 7.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-methylphenoxy]propanoic acid is sourced from PubChem (CID 71099709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).