2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid

C33H37ClN2O4 — CID 78001977

IUPAC2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid
SMILESCc1c(C)n(Cc2ccc(Cl)c(OC(C)C(=O)O)c2)c2ccc(C(=O)NC(C)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C33H37ClN2O4/c1-19-21(3)36(18-23-8-14-28(34)30(16-23)40-22(4)32(38)39)29-15-11-25(17-27(19)29)31(37)35-20(2)24-9-12-26(13-10-24)33(5,6)7/h8-17,20,22H,18H2,1-7H3,(H,35,37)(H,38,39)
InChIKeyNPMSSJHJPGMEJW-UHFFFAOYSA-N
MW561.12 g/mol
LogP7.60
Rot. Bonds8

About 2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid

2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid (PubChem CID 78001977) has the molecular formula C33H37ClN2O4 and a molecular weight of 561.12 g/mol. Its IUPAC name is 2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid
PubChem CID78001977
Molecular FormulaC33H37ClN2O4
Molecular Weight561.12 g/mol
Exact Mass560.24
IUPAC Name2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid
SMILESCc1c(C)n(Cc2ccc(Cl)c(OC(C)C(=O)O)c2)c2ccc(C(=O)NC(C)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C33H37ClN2O4/c1-19-21(3)36(18-23-8-14-28(34)30(16-23)40-22(4)32(38)39)29-15-11-25(17-27(19)29)31(37)35-20(2)24-9-12-26(13-10-24)33(5,6)7/h8-17,20,22H,18H2,1-7H3,(H,35,37)(H,38,39)
InChIKeyNPMSSJHJPGMEJW-UHFFFAOYSA-N
XLogP7.60
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.12
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid?
The IUPAC name of 2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid (CID 78001977) is 2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid.
What is the SMILES notation for 2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid?
The canonical SMILES for 2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid is Cc1c(C)n(Cc2ccc(Cl)c(OC(C)C(=O)O)c2)c2ccc(C(=O)NC(C)c3ccc(C(C)(C)C)cc3)cc12.
What is the InChIKey of 2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid?
The InChIKey is NPMSSJHJPGMEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN2O4/c1-19-21(3)36(18-23-8-14-28(34)30(16-23)40-22(4)32(38)39)29-15-11-25(17-27(19)29)31(37)35-20(2)24-9-12-26(13-10-24)33(5,6)7/h8-17,20,22H,18H2,1-7H3,(H,35,37)(H,38,39).
What are the key properties of 2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid?
2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid has a molecular weight of 561.12 g/mol, XLogP of 7.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid is sourced from PubChem (CID 78001977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).