1-[[3-[[7-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]cyclopentane-1-carboxylic acid

C31H30ClNO4 — CID 59430978

IUPAC1-[[3-[[7-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]cyclopentane-1-carboxylic acid
SMILESCc1ccc(C(=O)c2c(C)n(Cc3cccc(COC4(C(=O)O)CCCC4)c3)c3c(Cl)cccc23)cc1
InChIInChI=1S/C31H30ClNO4/c1-20-11-13-24(14-12-20)29(34)27-21(2)33(28-25(27)9-6-10-26(28)32)18-22-7-5-8-23(17-22)19-37-31(30(35)36)15-3-4-16-31/h5-14,17H,3-4,15-16,18-19H2,1-2H3,(H,35,36)
InChIKeyGPOYLDCLJMTNKG-UHFFFAOYSA-N
MW516.04 g/mol
LogP7.10
Rot. Bonds8

About 1-[[3-[[7-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]cyclopentane-1-carboxylic acid

1-[[3-[[7-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]cyclopentane-1-carboxylic acid (PubChem CID 59430978) has the molecular formula C31H30ClNO4 and a molecular weight of 516.04 g/mol. Its IUPAC name is 1-[[3-[[7-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[[7-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]cyclopentane-1-carboxylic acid
PubChem CID59430978
Molecular FormulaC31H30ClNO4
Molecular Weight516.04 g/mol
Exact Mass515.19
IUPAC Name1-[[3-[[7-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]cyclopentane-1-carboxylic acid
SMILESCc1ccc(C(=O)c2c(C)n(Cc3cccc(COC4(C(=O)O)CCCC4)c3)c3c(Cl)cccc23)cc1
InChIInChI=1S/C31H30ClNO4/c1-20-11-13-24(14-12-20)29(34)27-21(2)33(28-25(27)9-6-10-26(28)32)18-22-7-5-8-23(17-22)19-37-31(30(35)36)15-3-4-16-31/h5-14,17H,3-4,15-16,18-19H2,1-2H3,(H,35,36)
InChIKeyGPOYLDCLJMTNKG-UHFFFAOYSA-N
XLogP7.10
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.04
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[7-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[3-[[7-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]cyclopentane-1-carboxylic acid (CID 59430978) is 1-[[3-[[7-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-[[7-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[3-[[7-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]cyclopentane-1-carboxylic acid is Cc1ccc(C(=O)c2c(C)n(Cc3cccc(COC4(C(=O)O)CCCC4)c3)c3c(Cl)cccc23)cc1.
What is the InChIKey of 1-[[3-[[7-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]cyclopentane-1-carboxylic acid?
The InChIKey is GPOYLDCLJMTNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClNO4/c1-20-11-13-24(14-12-20)29(34)27-21(2)33(28-25(27)9-6-10-26(28)32)18-22-7-5-8-23(17-22)19-37-31(30(35)36)15-3-4-16-31/h5-14,17H,3-4,15-16,18-19H2,1-2H3,(H,35,36).
What are the key properties of 1-[[3-[[7-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]cyclopentane-1-carboxylic acid?
1-[[3-[[7-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]cyclopentane-1-carboxylic acid has a molecular weight of 516.04 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[7-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 59430978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).