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

C57H48Cl3N3O12 — CID 139120178

IUPAC2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/3C19H16ClNO4/c3*1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3*3-9H,10H2,1-2H3,(H,22,23)
InChIKeyRMLLZDBPLXSSPS-UHFFFAOYSA-N
MW1073.38 g/mol
LogP11.78
Rot. Bonds12

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

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid (PubChem CID 139120178) has the molecular formula C57H48Cl3N3O12 and a molecular weight of 1073.38 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
PubChem CID139120178
Molecular FormulaC57H48Cl3N3O12
Molecular Weight1073.38 g/mol
Exact Mass1071.23
IUPAC Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/3C19H16ClNO4/c3*1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3*3-9H,10H2,1-2H3,(H,22,23)
InChIKeyRMLLZDBPLXSSPS-UHFFFAOYSA-N
XLogP11.78
TPSA205.59 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.38
LogP ≤ 511.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid (CID 139120178) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid is COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid?
The InChIKey is RMLLZDBPLXSSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H16ClNO4/c3*1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3*3-9H,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid?
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid has a molecular weight of 1073.38 g/mol, XLogP of 11.78, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 139120178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).