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

C20H18ClNO3 — CID 11152459

IUPAC3-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]propanoic acid
SMILESCc1ccc2c(c1)c(CCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO3/c1-12-3-9-18-17(11-12)16(8-10-19(23)24)13(2)22(18)20(25)14-4-6-15(21)7-5-14/h3-7,9,11H,8,10H2,1-2H3,(H,23,24)
InChIKeyZPXOGPXESMZACW-UHFFFAOYSA-N
MW355.82 g/mol
LogP4.62
Rot. Bonds4

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

3-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]propanoic acid (PubChem CID 11152459) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is 3-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]propanoic acid
PubChem CID11152459
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name3-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]propanoic acid
SMILESCc1ccc2c(c1)c(CCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO3/c1-12-3-9-18-17(11-12)16(8-10-19(23)24)13(2)22(18)20(25)14-4-6-15(21)7-5-14/h3-7,9,11H,8,10H2,1-2H3,(H,23,24)
InChIKeyZPXOGPXESMZACW-UHFFFAOYSA-N
XLogP4.62
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]propanoic acid (CID 11152459) is 3-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]propanoic acid is Cc1ccc2c(c1)c(CCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]propanoic acid?
The InChIKey is ZPXOGPXESMZACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-12-3-9-18-17(11-12)16(8-10-19(23)24)13(2)22(18)20(25)14-4-6-15(21)7-5-14/h3-7,9,11H,8,10H2,1-2H3,(H,23,24).
What are the key properties of 3-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]propanoic acid?
3-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]propanoic acid has a molecular weight of 355.82 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]propanoic acid is sourced from PubChem (CID 11152459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).