(E)-4-[1-(benzenesulfonyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]but-3-en-2-one

C27H20N2O7S — CID 10324248

IUPAC(E)-4-[1-(benzenesulfonyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1c(/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)n(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C27H20N2O7S/c1-18(30)11-13-22-21-9-5-6-10-23(21)28(37(33,34)20-7-3-2-4-8-20)24(22)14-12-19-15-26-27(36-17-35-26)16-25(19)29(31)32/h2-16H,17H2,1H3/b13-11+,14-12+
InChIKeySCGXGWNLNCBYDD-PHEQNACWSA-N
MW516.53 g/mol
LogP5.29
Rot. Bonds7

About (E)-4-[1-(benzenesulfonyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]but-3-en-2-one

(E)-4-[1-(benzenesulfonyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]but-3-en-2-one (PubChem CID 10324248) has the molecular formula C27H20N2O7S and a molecular weight of 516.53 g/mol. Its IUPAC name is (E)-4-[1-(benzenesulfonyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[1-(benzenesulfonyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]but-3-en-2-one
PubChem CID10324248
Molecular FormulaC27H20N2O7S
Molecular Weight516.53 g/mol
Exact Mass516.10
IUPAC Name(E)-4-[1-(benzenesulfonyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1c(/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)n(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C27H20N2O7S/c1-18(30)11-13-22-21-9-5-6-10-23(21)28(37(33,34)20-7-3-2-4-8-20)24(22)14-12-19-15-26-27(36-17-35-26)16-25(19)29(31)32/h2-16H,17H2,1H3/b13-11+,14-12+
InChIKeySCGXGWNLNCBYDD-PHEQNACWSA-N
XLogP5.29
TPSA117.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

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
1-(benzenesulfonyl)-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]indole-3-carbaldehyde
CID 11504146
(E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one
CID 10427309
1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]indole-3-carboxamide
CID 4507616
(E)-N-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9072331
3-(4-methylphenyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one
CID 45105504
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
2-[methyl-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 69443624
(E)-1-(3-hydroxyphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 19562768
(E)-1-(azepan-1-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9036654
2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]benzo[e][1,3]benzothiazole
CID 4848954
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-(benzenesulfonyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]but-3-en-2-one?
The IUPAC name of (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) is (E)-4-[1-(benzenesulfonyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[1-(benzenesulfonyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[1-(benzenesulfonyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]but-3-en-2-one is CC(=O)/C=C/c1c(/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)n(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of (E)-4-[1-(benzenesulfonyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]but-3-en-2-one?
The InChIKey is SCGXGWNLNCBYDD-PHEQNACWSA-N. The full InChI is InChI=1S/C27H20N2O7S/c1-18(30)11-13-22-21-9-5-6-10-23(21)28(37(33,34)20-7-3-2-4-8-20)24(22)14-12-19-15-26-27(36-17-35-26)16-25(19)29(31)32/h2-16H,17H2,1H3/b13-11+,14-12+.
What are the key properties of (E)-4-[1-(benzenesulfonyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]but-3-en-2-one?
(E)-4-[1-(benzenesulfonyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]but-3-en-2-one has a molecular weight of 516.53 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(benzenesulfonyl)-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]but-3-en-2-one is sourced from PubChem (CID 10324248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).