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

C20H18ClNO4 — CID 11394647

IUPAC3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO4/c1-12-16(8-10-19(23)24)17-11-15(26-2)7-9-18(17)22(12)20(25)13-3-5-14(21)6-4-13/h3-7,9,11H,8,10H2,1-2H3,(H,23,24)
InChIKeyZXFPVIQVVULPBC-UHFFFAOYSA-N
MW371.82 g/mol
LogP4.32
Rot. Bonds5

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

3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoic acid (PubChem CID 11394647) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoic acid
PubChem CID11394647
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO4/c1-12-16(8-10-19(23)24)17-11-15(26-2)7-9-18(17)22(12)20(25)13-3-5-14(21)6-4-13/h3-7,9,11H,8,10H2,1-2H3,(H,23,24)
InChIKeyZXFPVIQVVULPBC-UHFFFAOYSA-N
XLogP4.32
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.32
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-2-methylindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoic acid (CID 11394647) is 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoic acid is COc1ccc2c(c1)c(CCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoic acid?
The InChIKey is ZXFPVIQVVULPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-12-16(8-10-19(23)24)17-11-15(26-2)7-9-18(17)22(12)20(25)13-3-5-14(21)6-4-13/h3-7,9,11H,8,10H2,1-2H3,(H,23,24).
What are the key properties of 3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoic acid?
3-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoic acid has a molecular weight of 371.82 g/mol, XLogP of 4.32, 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-2-methylindol-3-yl]propanoic acid is sourced from PubChem (CID 11394647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).