(2S)-2-[2-chloro-5-[[6-[[(1S)-1-(3-fluoro-5-methylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid

C30H30ClFN2O4 — CID 175636141

About (2S)-2-[2-chloro-5-[[6-[[(1S)-1-(3-fluoro-5-methylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid

(2S)-2-[2-chloro-5-[[6-[[(1S)-1-(3-fluoro-5-methylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid (PubChem CID 175636141) has the molecular formula C30H30ClFN2O4 and a molecular weight of 537.03 g/mol. Its IUPAC name is (2S)-2-[2-chloro-5-[[6-[[(1S)-1-(3-fluoro-5-methylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-chloro-5-[[6-[[(1S)-1-(3-fluoro-5-methylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid
• PubChem CID: 175636141
• Molecular Formula: C30H30ClFN2O4
• Molecular Weight: 537.03 g/mol
• Exact Mass: 536.19
• IUPAC Name: (2S)-2-[2-chloro-5-[[6-[[(1S)-1-(3-fluoro-5-methylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid
• SMILES: Cc1cc(F)cc([C@H](C)NC(=O)c2ccc3c(Cc4ccc(Cl)c(O[C@@H](C)C(=O)O)c4)c(C)n(C)c3c2)c1
• InChI: InChI=1S/C30H30ClFN2O4/c1-16-10-22(14-23(32)11-16)17(2)33-29(35)21-7-8-24-25(18(3)34(5)27(24)15-21)12-20-6-9-26(31)28(13-20)38-19(4)30(36)37/h6-11,13-15,17,19H,12H2,1-5H3,(H,33,35)(H,36,37)/t17-,19-/m0/s1
• InChIKey: HUEPYHCMTIARQS-HKUYNNGSSA-N
• XLogP: 6.52
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.03
LogP ≤ 5	6.52
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-[2-chloro-5-[[6-[[(1S)-1-(3-fluoro-5-methylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[2-chloro-5-[[6-[[(1S)-1-(3-fluoro-5-methylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid (CID 175636141) is (2S)-2-[2-chloro-5-[[6-[[(1S)-1-(3-fluoro-5-methylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[2-chloro-5-[[6-[[(1S)-1-(3-fluoro-5-methylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[2-chloro-5-[[6-[[(1S)-1-(3-fluoro-5-methylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid is Cc1cc(F)cc([C@H](C)NC(=O)c2ccc3c(Cc4ccc(Cl)c(O[C@@H](C)C(=O)O)c4)c(C)n(C)c3c2)c1.

What is the InChIKey of (2S)-2-[2-chloro-5-[[6-[[(1S)-1-(3-fluoro-5-methylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid?

The InChIKey is HUEPYHCMTIARQS-HKUYNNGSSA-N. The full InChI is InChI=1S/C30H30ClFN2O4/c1-16-10-22(14-23(32)11-16)17(2)33-29(35)21-7-8-24-25(18(3)34(5)27(24)15-21)12-20-6-9-26(31)28(13-20)38-19(4)30(36)37/h6-11,13-15,17,19H,12H2,1-5H3,(H,33,35)(H,36,37)/t17-,19-/m0/s1.

What are the key properties of (2S)-2-[2-chloro-5-[[6-[[(1S)-1-(3-fluoro-5-methylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid?

(2S)-2-[2-chloro-5-[[6-[[(1S)-1-(3-fluoro-5-methylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid has a molecular weight of 537.03 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-chloro-5-[[6-[[(1S)-1-(3-fluoro-5-methylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 175636141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).