3-methoxy-4-(1-methyl-5-nitroindole-3-carbonyl)-N-(2-methylphenyl)sulfonylbenzamide

C25H21N3O7S — CID 154975996

IUPAC3-methoxy-4-(1-methyl-5-nitroindole-3-carbonyl)-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1C(=O)c1cn(C)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C25H21N3O7S/c1-15-6-4-5-7-23(15)36(33,34)26-25(30)16-8-10-18(22(12-16)35-3)24(29)20-14-27(2)21-11-9-17(28(31)32)13-19(20)21/h4-14H,1-3H3,(H,26,30)
InChIKeyNFAITYFVIPJUBF-UHFFFAOYSA-N
MW507.52 g/mol
LogP3.75
Rot. Bonds7

About 3-methoxy-4-(1-methyl-5-nitroindole-3-carbonyl)-N-(2-methylphenyl)sulfonylbenzamide

3-methoxy-4-(1-methyl-5-nitroindole-3-carbonyl)-N-(2-methylphenyl)sulfonylbenzamide (PubChem CID 154975996) has the molecular formula C25H21N3O7S and a molecular weight of 507.52 g/mol. Its IUPAC name is 3-methoxy-4-(1-methyl-5-nitroindole-3-carbonyl)-N-(2-methylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name3-methoxy-4-(1-methyl-5-nitroindole-3-carbonyl)-N-(2-methylphenyl)sulfonylbenzamide
PubChem CID154975996
Molecular FormulaC25H21N3O7S
Molecular Weight507.52 g/mol
Exact Mass507.11
IUPAC Name3-methoxy-4-(1-methyl-5-nitroindole-3-carbonyl)-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1C(=O)c1cn(C)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C25H21N3O7S/c1-15-6-4-5-7-23(15)36(33,34)26-25(30)16-8-10-18(22(12-16)35-3)24(29)20-14-27(2)21-11-9-17(28(31)32)13-19(20)21/h4-14H,1-3H3,(H,26,30)
InChIKeyNFAITYFVIPJUBF-UHFFFAOYSA-N
XLogP3.75
TPSA137.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methoxy-4-(1-methyl-5-nitroindole-3-carbonyl)-N-(2-methylphenyl)sulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-iodophenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide
CID 19793631
N-(2-ethenoxyphenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide
CID 67916721
3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]-N-[2-[(E)-prop-1-enoxy]phenyl]sulfonylbenzamide
CID 67916609
N-(2-fluorophenyl)sulfonyl-2-methoxy-5-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide
CID 162655473
3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 91803930
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid
CID 15104475
3-methoxy-4-[[1-methyl-5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 19870554
methyl 2-(1-methyl-5-nitroindol-3-yl)-2-oxoacetate
CID 10849035
(1-deuteriocyclopentyl) N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 25192646
1-methyl-5-nitro-N-phenylindole-3-carboxamide
CID 19375024
3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 14882632
potassium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 11181062

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(1-methyl-5-nitroindole-3-carbonyl)-N-(2-methylphenyl)sulfonylbenzamide?
The IUPAC name of 3-methoxy-4-(1-methyl-5-nitroindole-3-carbonyl)-N-(2-methylphenyl)sulfonylbenzamide (CID 154975996) is 3-methoxy-4-(1-methyl-5-nitroindole-3-carbonyl)-N-(2-methylphenyl)sulfonylbenzamide.
What is the SMILES notation for 3-methoxy-4-(1-methyl-5-nitroindole-3-carbonyl)-N-(2-methylphenyl)sulfonylbenzamide?
The canonical SMILES for 3-methoxy-4-(1-methyl-5-nitroindole-3-carbonyl)-N-(2-methylphenyl)sulfonylbenzamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1C(=O)c1cn(C)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-methoxy-4-(1-methyl-5-nitroindole-3-carbonyl)-N-(2-methylphenyl)sulfonylbenzamide?
The InChIKey is NFAITYFVIPJUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O7S/c1-15-6-4-5-7-23(15)36(33,34)26-25(30)16-8-10-18(22(12-16)35-3)24(29)20-14-27(2)21-11-9-17(28(31)32)13-19(20)21/h4-14H,1-3H3,(H,26,30).
What are the key properties of 3-methoxy-4-(1-methyl-5-nitroindole-3-carbonyl)-N-(2-methylphenyl)sulfonylbenzamide?
3-methoxy-4-(1-methyl-5-nitroindole-3-carbonyl)-N-(2-methylphenyl)sulfonylbenzamide has a molecular weight of 507.52 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(1-methyl-5-nitroindole-3-carbonyl)-N-(2-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 154975996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).