2-methoxy-5-[(1-methyl-5-nitroindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide

C25H23N3O6S — CID 155384384

IUPAC2-methoxy-5-[(1-methyl-5-nitroindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1ccc(Cc2cn(C)c3ccc([N+](=O)[O-])cc23)cc1C(=O)NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C25H23N3O6S/c1-16-6-4-5-7-24(16)35(32,33)26-25(29)21-13-17(8-11-23(21)34-3)12-18-15-27(2)22-10-9-19(28(30)31)14-20(18)22/h4-11,13-15H,12H2,1-3H3,(H,26,29)
InChIKeyPNYDUTZIIVZLRG-UHFFFAOYSA-N
MW493.54 g/mol
LogP4.11
Rot. Bonds7

About 2-methoxy-5-[(1-methyl-5-nitroindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide

2-methoxy-5-[(1-methyl-5-nitroindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide (PubChem CID 155384384) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is 2-methoxy-5-[(1-methyl-5-nitroindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name2-methoxy-5-[(1-methyl-5-nitroindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
PubChem CID155384384
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Name2-methoxy-5-[(1-methyl-5-nitroindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1ccc(Cc2cn(C)c3ccc([N+](=O)[O-])cc23)cc1C(=O)NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C25H23N3O6S/c1-16-6-4-5-7-24(16)35(32,33)26-25(29)21-13-17(8-11-23(21)34-3)12-18-15-27(2)22-10-9-19(28(30)31)14-20(18)22/h4-11,13-15H,12H2,1-3H3,(H,26,29)
InChIKeyPNYDUTZIIVZLRG-UHFFFAOYSA-N
XLogP4.11
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-Benzenesulfonylaminocarbonyl-2-methoxy-benzyl)-1-methyl-1H-indol-5-yl]-2-cyclopentyl-acetamide
CID 14626819
2-Cyclopentyl-N-{3-[2-methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1-methyl-1H-indol-5-yl}-acetamide
CID 14626858
1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-methyl-N-(4,4,4-trifluoro-2-methylbutyl)indole-6-carboxamide
CID 10054552
3-(cyclopentylmethyl)-N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide
CID 10394412
2-methoxy-5-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 155384196
N-(benzenesulfonyl)-2-methoxy-5-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide
CID 155384382
N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indole-6-carboxamide
CID 9985297
N-(cyclopentylmethyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-methylindole-6-carboxamide
CID 10076815
N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(2-phenylethyl)indole-6-carboxamide
CID 10258882
N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-methylindole-6-carboxamide
CID 10348138
N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-propylindole-6-carboxamide
CID 10348645
N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-[(Z)-prop-1-enyl]indole-6-carboxamide
CID 10371402

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(1-methyl-5-nitroindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide?
The IUPAC name of 2-methoxy-5-[(1-methyl-5-nitroindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide (CID 155384384) is 2-methoxy-5-[(1-methyl-5-nitroindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide.
What is the SMILES notation for 2-methoxy-5-[(1-methyl-5-nitroindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide?
The canonical SMILES for 2-methoxy-5-[(1-methyl-5-nitroindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide is COc1ccc(Cc2cn(C)c3ccc([N+](=O)[O-])cc23)cc1C(=O)NS(=O)(=O)c1ccccc1C.
What is the InChIKey of 2-methoxy-5-[(1-methyl-5-nitroindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide?
The InChIKey is PNYDUTZIIVZLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-16-6-4-5-7-24(16)35(32,33)26-25(29)21-13-17(8-11-23(21)34-3)12-18-15-27(2)22-10-9-19(28(30)31)14-20(18)22/h4-11,13-15H,12H2,1-3H3,(H,26,29).
What are the key properties of 2-methoxy-5-[(1-methyl-5-nitroindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide?
2-methoxy-5-[(1-methyl-5-nitroindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide has a molecular weight of 493.54 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(1-methyl-5-nitroindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 155384384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).