2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoic acid

C33H37ClN2O4 — CID 78002067

About 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoic acid

2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoic acid (PubChem CID 78002067) has the molecular formula C33H37ClN2O4 and a molecular weight of 561.12 g/mol. Its IUPAC name is 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoic acid
• PubChem CID: 78002067
• Molecular Formula: C33H37ClN2O4
• Molecular Weight: 561.12 g/mol
• Exact Mass: 560.24
• IUPAC Name: 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoic acid
• SMILES: CCC(Oc1cc(Cn2c(C)c(C)c3cc(C(=O)NC(C)c4cccc(C(C)C)c4)ccc32)ccc1Cl)C(=O)O
• InChI: InChI=1S/C33H37ClN2O4/c1-7-30(33(38)39)40-31-15-23(11-13-28(31)34)18-36-22(6)20(4)27-17-26(12-14-29(27)36)32(37)35-21(5)25-10-8-9-24(16-25)19(2)3/h8-17,19,21,30H,7,18H2,1-6H3,(H,35,37)(H,38,39)
• InChIKey: MYFQOZRGLFJCSB-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.12
LogP ≤ 5	7.82
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-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoic acid?

The IUPAC name of 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoic acid (CID 78002067) is 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoic acid.

What is the SMILES notation for 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoic acid?

The canonical SMILES for 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoic acid is CCC(Oc1cc(Cn2c(C)c(C)c3cc(C(=O)NC(C)c4cccc(C(C)C)c4)ccc32)ccc1Cl)C(=O)O.

What is the InChIKey of 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoic acid?

The InChIKey is MYFQOZRGLFJCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN2O4/c1-7-30(33(38)39)40-31-15-23(11-13-28(31)34)18-36-22(6)20(4)27-17-26(12-14-29(27)36)32(37)35-21(5)25-10-8-9-24(16-25)19(2)3/h8-17,19,21,30H,7,18H2,1-6H3,(H,35,37)(H,38,39).

What are the key properties of 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoic acid?

2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoic acid has a molecular weight of 561.12 g/mol, XLogP of 7.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 78002067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).