4-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]butanoic acid

C21H20ClNO3 — CID 11268697

IUPAC4-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]butanoic acid
SMILESCc1ccc2c(c1)c(CCCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClNO3/c1-13-6-11-19-18(12-13)17(4-3-5-20(24)25)14(2)23(19)21(26)15-7-9-16(22)10-8-15/h6-12H,3-5H2,1-2H3,(H,24,25)
InChIKeyZFLZZWRJDDISQQ-UHFFFAOYSA-N
MW369.85 g/mol
LogP5.01
Rot. Bonds5

About 4-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]butanoic acid

4-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]butanoic acid (PubChem CID 11268697) has the molecular formula C21H20ClNO3 and a molecular weight of 369.85 g/mol. Its IUPAC name is 4-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]butanoic acid
PubChem CID11268697
Molecular FormulaC21H20ClNO3
Molecular Weight369.85 g/mol
Exact Mass369.11
IUPAC Name4-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]butanoic acid
SMILESCc1ccc2c(c1)c(CCCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClNO3/c1-13-6-11-19-18(12-13)17(4-3-5-20(24)25)14(2)23(19)21(26)15-7-9-16(22)10-8-15/h6-12H,3-5H2,1-2H3,(H,24,25)
InChIKeyZFLZZWRJDDISQQ-UHFFFAOYSA-N
XLogP5.01
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.85
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]butanoic acid?
The IUPAC name of 4-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]butanoic acid (CID 11268697) is 4-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]butanoic acid is Cc1ccc2c(c1)c(CCCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]butanoic acid?
The InChIKey is ZFLZZWRJDDISQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3/c1-13-6-11-19-18(12-13)17(4-3-5-20(24)25)14(2)23(19)21(26)15-7-9-16(22)10-8-15/h6-12H,3-5H2,1-2H3,(H,24,25).
What are the key properties of 4-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]butanoic acid?
4-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]butanoic acid has a molecular weight of 369.85 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]butanoic acid is sourced from PubChem (CID 11268697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).