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

C32H34Cl2N2O4 — CID 126549602

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

2-[2,4-dichloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 126549602) has the molecular formula C32H34Cl2N2O4 and a molecular weight of 581.54 g/mol. Its IUPAC name is 2-[2,4-dichloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[2,4-dichloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
• PubChem CID: 126549602
• Molecular Formula: C32H34Cl2N2O4
• Molecular Weight: 581.54 g/mol
• Exact Mass: 580.19
• IUPAC Name: 2-[2,4-dichloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
• SMILES: Cc1c(C)n(Cc2cc(OC(C)C(=O)O)c(Cl)cc2Cl)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12
• InChI: InChI=1S/C32H34Cl2N2O4/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(28(34)15-27(25)33)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: YJOJAQFOUYYRRC-ZQRQZVKFSA-N
• XLogP: 8.08
• 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	581.54
LogP ≤ 5	8.08
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 2-[2,4-dichloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?

The IUPAC name of 2-[2,4-dichloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid (CID 126549602) is 2-[2,4-dichloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid.

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

The canonical SMILES for 2-[2,4-dichloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid is Cc1c(C)n(Cc2cc(OC(C)C(=O)O)c(Cl)cc2Cl)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.

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

The InChIKey is YJOJAQFOUYYRRC-ZQRQZVKFSA-N. The full InChI is InChI=1S/C32H34Cl2N2O4/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(28(34)15-27(25)33)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 2-[2,4-dichloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?

2-[2,4-dichloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 581.54 g/mol, XLogP of 8.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-dichloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 126549602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).