3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]-N-[2-[(E)-prop-1-enoxy]phenyl]sulfonylbenzamide

C27H25N3O7S — CID 67916609

IUPAC3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]-N-[2-[(E)-prop-1-enoxy]phenyl]sulfonylbenzamide
SMILESC/C=C/Oc1ccccc1S(=O)(=O)NC(=O)c1ccc(Cc2cn(C)c3ccc([N+](=O)[O-])cc23)c(OC)c1
InChIInChI=1S/C27H25N3O7S/c1-4-13-37-24-7-5-6-8-26(24)38(34,35)28-27(31)19-10-9-18(25(15-19)36-3)14-20-17-29(2)23-12-11-21(30(32)33)16-22(20)23/h4-13,15-17H,14H2,1-3H3,(H,28,31)/b13-4+
InChIKeyWREFUYCPAXEJFS-YIXHJXPBSA-N
MW535.58 g/mol
LogP4.72
Rot. Bonds9

About 3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]-N-[2-[(E)-prop-1-enoxy]phenyl]sulfonylbenzamide

3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]-N-[2-[(E)-prop-1-enoxy]phenyl]sulfonylbenzamide (PubChem CID 67916609) has the molecular formula C27H25N3O7S and a molecular weight of 535.58 g/mol. Its IUPAC name is 3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]-N-[2-[(E)-prop-1-enoxy]phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]-N-[2-[(E)-prop-1-enoxy]phenyl]sulfonylbenzamide
PubChem CID67916609
Molecular FormulaC27H25N3O7S
Molecular Weight535.58 g/mol
Exact Mass535.14
IUPAC Name3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]-N-[2-[(E)-prop-1-enoxy]phenyl]sulfonylbenzamide
SMILESC/C=C/Oc1ccccc1S(=O)(=O)NC(=O)c1ccc(Cc2cn(C)c3ccc([N+](=O)[O-])cc23)c(OC)c1
InChIInChI=1S/C27H25N3O7S/c1-4-13-37-24-7-5-6-8-26(24)38(34,35)28-27(31)19-10-9-18(25(15-19)36-3)14-20-17-29(2)23-12-11-21(30(32)33)16-22(20)23/h4-13,15-17H,14H2,1-3H3,(H,28,31)/b13-4+
InChIKeyWREFUYCPAXEJFS-YIXHJXPBSA-N
XLogP4.72
TPSA129.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethenoxyphenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide
CID 67916721
N-(2-iodophenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide
CID 19793631
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid
CID 15104475
3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 91803930
3-methoxy-4-(1-methyl-5-nitroindole-3-carbonyl)-N-(2-methylphenyl)sulfonylbenzamide
CID 154975996
N-(2-fluorophenyl)sulfonyl-2-methoxy-5-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide
CID 162655473
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
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
calcium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 23365845
(1-deuteriocyclopentyl) N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 25192646
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(2-methylheptyl)indole-5-carboxamide
CID 10461264

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]-N-[2-[(E)-prop-1-enoxy]phenyl]sulfonylbenzamide?
The IUPAC name of 3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]-N-[2-[(E)-prop-1-enoxy]phenyl]sulfonylbenzamide (CID 67916609) is 3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]-N-[2-[(E)-prop-1-enoxy]phenyl]sulfonylbenzamide.
What is the SMILES notation for 3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]-N-[2-[(E)-prop-1-enoxy]phenyl]sulfonylbenzamide?
The canonical SMILES for 3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]-N-[2-[(E)-prop-1-enoxy]phenyl]sulfonylbenzamide is C/C=C/Oc1ccccc1S(=O)(=O)NC(=O)c1ccc(Cc2cn(C)c3ccc([N+](=O)[O-])cc23)c(OC)c1.
What is the InChIKey of 3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]-N-[2-[(E)-prop-1-enoxy]phenyl]sulfonylbenzamide?
The InChIKey is WREFUYCPAXEJFS-YIXHJXPBSA-N. The full InChI is InChI=1S/C27H25N3O7S/c1-4-13-37-24-7-5-6-8-26(24)38(34,35)28-27(31)19-10-9-18(25(15-19)36-3)14-20-17-29(2)23-12-11-21(30(32)33)16-22(20)23/h4-13,15-17H,14H2,1-3H3,(H,28,31)/b13-4+.
What are the key properties of 3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]-N-[2-[(E)-prop-1-enoxy]phenyl]sulfonylbenzamide?
3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]-N-[2-[(E)-prop-1-enoxy]phenyl]sulfonylbenzamide has a molecular weight of 535.58 g/mol, XLogP of 4.72, 9 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-nitroindol-3-yl)methyl]-N-[2-[(E)-prop-1-enoxy]phenyl]sulfonylbenzamide is sourced from PubChem (CID 67916609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).