(2S)-2-[3-chloro-5-[[5-[2-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid

C32H33ClN2O4 — CID 123954334

About (2S)-2-[3-chloro-5-[[5-[2-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid

(2S)-2-[3-chloro-5-[[5-[2-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 123954334) has the molecular formula C32H33ClN2O4 and a molecular weight of 545.08 g/mol. Its IUPAC name is (2S)-2-[3-chloro-5-[[5-[2-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-chloro-5-[[5-[2-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
• PubChem CID: 123954334
• Molecular Formula: C32H33ClN2O4
• Molecular Weight: 545.08 g/mol
• Exact Mass: 544.21
• IUPAC Name: (2S)-2-[3-chloro-5-[[5-[2-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
• SMILES: Cc1c(C)n(Cc2cc(Cl)cc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)NCCc3cccc(C4CC4)c3)cc12
• InChI: InChI=1S/C32H33ClN2O4/c1-19-20(2)35(18-23-14-27(33)17-28(15-23)39-21(3)32(37)38)30-10-9-26(16-29(19)30)31(36)34-12-11-22-5-4-6-25(13-22)24-7-8-24/h4-6,9-10,13-17,21,24H,7-8,11-12,18H2,1-3H3,(H,34,36)(H,37,38)/t21-/m0/s1
• InChIKey: MSZPEVYLWBYGQW-NRFANRHFSA-N
• XLogP: 6.66
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.08
LogP ≤ 5	6.66
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 (2S)-2-[3-chloro-5-[[5-[2-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[3-chloro-5-[[5-[2-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid (CID 123954334) is (2S)-2-[3-chloro-5-[[5-[2-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[3-chloro-5-[[5-[2-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[3-chloro-5-[[5-[2-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid is Cc1c(C)n(Cc2cc(Cl)cc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)NCCc3cccc(C4CC4)c3)cc12.

What is the InChIKey of (2S)-2-[3-chloro-5-[[5-[2-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?

The InChIKey is MSZPEVYLWBYGQW-NRFANRHFSA-N. The full InChI is InChI=1S/C32H33ClN2O4/c1-19-20(2)35(18-23-14-27(33)17-28(15-23)39-21(3)32(37)38)30-10-9-26(16-29(19)30)31(36)34-12-11-22-5-4-6-25(13-22)24-7-8-24/h4-6,9-10,13-17,21,24H,7-8,11-12,18H2,1-3H3,(H,34,36)(H,37,38)/t21-/m0/s1.

What are the key properties of (2S)-2-[3-chloro-5-[[5-[2-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?

(2S)-2-[3-chloro-5-[[5-[2-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 545.08 g/mol, XLogP of 6.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-chloro-5-[[5-[2-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 123954334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).