3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide

C25H24N2O4S — CID 91803930

IUPAC3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccccc12
InChIInChI=1S/C25H24N2O4S/c1-17-8-4-7-11-24(17)32(29,30)26-25(28)19-13-12-18(23(15-19)31-3)14-20-16-27(2)22-10-6-5-9-21(20)22/h4-13,15-16H,14H2,1-3H3,(H,26,28)
InChIKeyCGHLQSYCFRXFKW-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.20
Rot. Bonds6

About 3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide

3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide (PubChem CID 91803930) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
PubChem CID91803930
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccccc12
InChIInChI=1S/C25H24N2O4S/c1-17-8-4-7-11-24(17)32(29,30)26-25(28)19-13-12-18(23(15-19)31-3)14-20-16-27(2)22-10-6-5-9-21(20)22/h4-13,15-16H,14H2,1-3H3,(H,26,28)
InChIKeyCGHLQSYCFRXFKW-UHFFFAOYSA-N
XLogP4.20
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide?
The IUPAC name of 3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide (CID 91803930) is 3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide.
What is the SMILES notation for 3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide?
The canonical SMILES for 3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccccc12.
What is the InChIKey of 3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide?
The InChIKey is CGHLQSYCFRXFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-17-8-4-7-11-24(17)32(29,30)26-25(28)19-13-12-18(23(15-19)31-3)14-20-16-27(2)22-10-6-5-9-21(20)22/h4-13,15-16H,14H2,1-3H3,(H,26,28).
What are the key properties of 3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide?
3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide has a molecular weight of 448.54 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 91803930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).