3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-2-methylpropanoic acid

C21H20ClNO4 — CID 71600818

IUPAC3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-2-methylpropanoic acid
SMILESCOc1ccc2c(c1)c(C)c(CC(C)C(=O)O)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClNO4/c1-12(21(25)26)10-19-13(2)17-11-16(27-3)8-9-18(17)23(19)20(24)14-4-6-15(22)7-5-14/h4-9,11-12H,10H2,1-3H3,(H,25,26)
InChIKeyGODRXEWLLCLCKB-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.56
Rot. Bonds5

About 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-2-methylpropanoic acid

3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-2-methylpropanoic acid (PubChem CID 71600818) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-2-methylpropanoic acid
PubChem CID71600818
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-2-methylpropanoic acid
SMILESCOc1ccc2c(c1)c(C)c(CC(C)C(=O)O)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClNO4/c1-12(21(25)26)10-19-13(2)17-11-16(27-3)8-9-18(17)23(19)20(24)14-4-6-15(22)7-5-14/h4-9,11-12H,10H2,1-3H3,(H,25,26)
InChIKeyGODRXEWLLCLCKB-UHFFFAOYSA-N
XLogP4.56
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-2-methylpropanoic acid (CID 71600818) is 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-2-methylpropanoic acid is COc1ccc2c(c1)c(C)c(CC(C)C(=O)O)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-2-methylpropanoic acid?
The InChIKey is GODRXEWLLCLCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-12(21(25)26)10-19-13(2)17-11-16(27-3)8-9-18(17)23(19)20(24)14-4-6-15(22)7-5-14/h4-9,11-12H,10H2,1-3H3,(H,25,26).
What are the key properties of 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-2-methylpropanoic acid?
3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-2-methylpropanoic acid has a molecular weight of 385.85 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorobenzoyl)-5-methoxy-3-methylindol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 71600818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).