1-(benzenesulfonyl)-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]indole-3-carbaldehyde

C25H20N2O7S — CID 11504146

IUPAC1-(benzenesulfonyl)-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]indole-3-carbaldehyde
SMILESCOc1cc(/C=C/c2c(C=O)c3ccccc3n2S(=O)(=O)c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C25H20N2O7S/c1-33-24-14-17(23(27(29)30)15-25(24)34-2)12-13-22-20(16-28)19-10-6-7-11-21(19)26(22)35(31,32)18-8-4-3-5-9-18/h3-16H,1-2H3/b13-12+
InChIKeyDIELARSBPIMYLT-OUKQBFOZSA-N
MW492.51 g/mol
LogP4.79
Rot. Bonds8

About 1-(benzenesulfonyl)-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]indole-3-carbaldehyde

1-(benzenesulfonyl)-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]indole-3-carbaldehyde (PubChem CID 11504146) has the molecular formula C25H20N2O7S and a molecular weight of 492.51 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]indole-3-carbaldehyde
PubChem CID11504146
Molecular FormulaC25H20N2O7S
Molecular Weight492.51 g/mol
Exact Mass492.10
IUPAC Name1-(benzenesulfonyl)-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]indole-3-carbaldehyde
SMILESCOc1cc(/C=C/c2c(C=O)c3ccccc3n2S(=O)(=O)c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C25H20N2O7S/c1-33-24-14-17(23(27(29)30)15-25(24)34-2)12-13-22-20(16-28)19-10-6-7-11-21(19)26(22)35(31,32)18-8-4-3-5-9-18/h3-16H,1-2H3/b13-12+
InChIKeyDIELARSBPIMYLT-OUKQBFOZSA-N
XLogP4.79
TPSA117.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(E)-4-[1-(benzenesulfonyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]but-3-en-2-one
CID 10324248
1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene
CID 101203170
1-(benzenesulfonyl)-3-(bromomethyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]indole
CID 10097907
[1-(benzenesulfonyl)-2-methylindol-3-yl]-[4-(4,5-dimethoxy-2-nitrophenyl)-1H-pyrrol-3-yl]methanone
CID 25223014
ethyl (E)-3-[1-(benzenesulfonyl)-5-methoxy-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]prop-2-enoate
CID 10460787
3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal
CID 54315550
9-[(4,5-dimethoxy-2-nitrophenyl)methylidene]fluorene
CID 101464411
4-diphenylphosphoryloxy-5-methoxy-2-nitrobenzaldehyde
CID 164853783
2-hydroxy-3,6-dimethoxy-5-nitrobenzaldehyde
CID 66545661
9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-4-hydroxycarbazole-3-carbaldehyde
CID 139086605
4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde
CID 90421178
1,2-dimethoxy-4-nitronaphthalene
CID 12579212

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]indole-3-carbaldehyde?
The IUPAC name of 1-(benzenesulfonyl)-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]indole-3-carbaldehyde (CID 11504146) is 1-(benzenesulfonyl)-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]indole-3-carbaldehyde.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]indole-3-carbaldehyde?
The canonical SMILES for 1-(benzenesulfonyl)-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]indole-3-carbaldehyde is COc1cc(/C=C/c2c(C=O)c3ccccc3n2S(=O)(=O)c2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(benzenesulfonyl)-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]indole-3-carbaldehyde?
The InChIKey is DIELARSBPIMYLT-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H20N2O7S/c1-33-24-14-17(23(27(29)30)15-25(24)34-2)12-13-22-20(16-28)19-10-6-7-11-21(19)26(22)35(31,32)18-8-4-3-5-9-18/h3-16H,1-2H3/b13-12+.
What are the key properties of 1-(benzenesulfonyl)-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]indole-3-carbaldehyde?
1-(benzenesulfonyl)-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]indole-3-carbaldehyde has a molecular weight of 492.51 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]indole-3-carbaldehyde is sourced from PubChem (CID 11504146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).