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

C32H34ClFN2O4 — CID 71099731

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

(2S)-2-[2-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid (PubChem CID 71099731) has the molecular formula C32H34ClFN2O4 and a molecular weight of 565.09 g/mol. Its IUPAC name is (2S)-2-[2-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid
• PubChem CID: 71099731
• Molecular Formula: C32H34ClFN2O4
• Molecular Weight: 565.09 g/mol
• Exact Mass: 564.22
• IUPAC Name: (2S)-2-[2-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid
• SMILES: Cc1c(C)n(Cc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2F)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12
• InChI: InChI=1S/C32H34ClFN2O4/c1-17(2)22-8-7-9-23(12-22)19(4)35-31(37)24-10-11-29-26(13-24)18(3)20(5)36(29)16-25-14-30(27(33)15-28(25)34)40-21(6)32(38)39/h7-15,17,19,21H,16H2,1-6H3,(H,35,37)(H,38,39)/t19-,21-/m0/s1
• InChIKey: MMKABBRYDCBAQK-FPOVZHCZSA-N
• XLogP: 7.57
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.09
LogP ≤ 5	7.57
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-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid?

The IUPAC name of (2S)-2-[2-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid (CID 71099731) is (2S)-2-[2-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid.

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

The canonical SMILES for (2S)-2-[2-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid is Cc1c(C)n(Cc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2F)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.

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

The InChIKey is MMKABBRYDCBAQK-FPOVZHCZSA-N. The full InChI is InChI=1S/C32H34ClFN2O4/c1-17(2)22-8-7-9-23(12-22)19(4)35-31(37)24-10-11-29-26(13-24)18(3)20(5)36(29)16-25-14-30(27(33)15-28(25)34)40-21(6)32(38)39/h7-15,17,19,21H,16H2,1-6H3,(H,35,37)(H,38,39)/t19-,21-/m0/s1.

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

(2S)-2-[2-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid has a molecular weight of 565.09 g/mol, XLogP of 7.57, 9 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-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid is sourced from PubChem (CID 71099731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).