3-[1-(4-chlorobenzoyl)-3-ethyl-5-methoxyindol-2-yl]propanoic acid

C21H20ClNO4 — CID 71523636

IUPAC3-[1-(4-chlorobenzoyl)-3-ethyl-5-methoxyindol-2-yl]propanoic acid
SMILESCCc1c(CCC(=O)O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIInChI=1S/C21H20ClNO4/c1-3-16-17-12-15(27-2)8-9-19(17)23(18(16)10-11-20(24)25)21(26)13-4-6-14(22)7-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,24,25)
InChIKeyJBMSOEFHPCTJTH-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.57
Rot. Bonds6

About 3-[1-(4-chlorobenzoyl)-3-ethyl-5-methoxyindol-2-yl]propanoic acid

3-[1-(4-chlorobenzoyl)-3-ethyl-5-methoxyindol-2-yl]propanoic acid (PubChem CID 71523636) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is 3-[1-(4-chlorobenzoyl)-3-ethyl-5-methoxyindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-chlorobenzoyl)-3-ethyl-5-methoxyindol-2-yl]propanoic acid
PubChem CID71523636
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name3-[1-(4-chlorobenzoyl)-3-ethyl-5-methoxyindol-2-yl]propanoic acid
SMILESCCc1c(CCC(=O)O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIInChI=1S/C21H20ClNO4/c1-3-16-17-12-15(27-2)8-9-19(17)23(18(16)10-11-20(24)25)21(26)13-4-6-14(22)7-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,24,25)
InChIKeyJBMSOEFHPCTJTH-UHFFFAOYSA-N
XLogP4.57
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-(4-chlorobenzoyl)-3-ethyl-5-methoxyindol-2-yl]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

Related Compounds

Indomethacin
CID 3715
Acemetacin
CID 1981
Clometacin
CID 33176
1-(2,3-Dichlorobenzoyl)-5-methoxy-2-methyl-(3-(morpholin-4-yl)ethyl)-1H-indole hydrochloride
CID 9911463
Oxametacin
CID 33675
Ethyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 27861
Methyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 15339
LM-4108
CID 4292
Indomethacin farnesil
CID 5282183
Indomethacin Sodium
CID 23675763
1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetamide
CID 22633
1-(4-Chlorobenzoyl)-5-hydroxy-2-methyl-1H-indole-3-acetic acid
CID 159665

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorobenzoyl)-3-ethyl-5-methoxyindol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-chlorobenzoyl)-3-ethyl-5-methoxyindol-2-yl]propanoic acid (CID 71523636) is 3-[1-(4-chlorobenzoyl)-3-ethyl-5-methoxyindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-chlorobenzoyl)-3-ethyl-5-methoxyindol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-chlorobenzoyl)-3-ethyl-5-methoxyindol-2-yl]propanoic acid is CCc1c(CCC(=O)O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12.
What is the InChIKey of 3-[1-(4-chlorobenzoyl)-3-ethyl-5-methoxyindol-2-yl]propanoic acid?
The InChIKey is JBMSOEFHPCTJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-3-16-17-12-15(27-2)8-9-19(17)23(18(16)10-11-20(24)25)21(26)13-4-6-14(22)7-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,24,25).
What are the key properties of 3-[1-(4-chlorobenzoyl)-3-ethyl-5-methoxyindol-2-yl]propanoic acid?
3-[1-(4-chlorobenzoyl)-3-ethyl-5-methoxyindol-2-yl]propanoic acid has a molecular weight of 385.85 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorobenzoyl)-3-ethyl-5-methoxyindol-2-yl]propanoic acid is sourced from PubChem (CID 71523636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).