6-chloro-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole

C17H13ClN2O4S — CID 102196403

IUPAC6-chloro-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole
SMILESCc1ccc(S(=O)(=O)n2cc(/C=C/[N+](=O)[O-])c3ccc(Cl)cc32)cc1
InChIInChI=1S/C17H13ClN2O4S/c1-12-2-5-15(6-3-12)25(23,24)19-11-13(8-9-20(21)22)16-7-4-14(18)10-17(16)19/h2-11H,1H3/b9-8+
InChIKeyKFZIEVXNIMMKGQ-CMDGGOBGSA-N
MW376.82 g/mol
LogP4.09
Rot. Bonds4

About 6-chloro-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole

6-chloro-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole (PubChem CID 102196403) has the molecular formula C17H13ClN2O4S and a molecular weight of 376.82 g/mol. Its IUPAC name is 6-chloro-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole.

Molecular Properties

Compound Name6-chloro-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole
PubChem CID102196403
Molecular FormulaC17H13ClN2O4S
Molecular Weight376.82 g/mol
Exact Mass376.03
IUPAC Name6-chloro-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole
SMILESCc1ccc(S(=O)(=O)n2cc(/C=C/[N+](=O)[O-])c3ccc(Cl)cc32)cc1
InChIInChI=1S/C17H13ClN2O4S/c1-12-2-5-15(6-3-12)25(23,24)19-11-13(8-9-20(21)22)16-7-4-14(18)10-17(16)19/h2-11H,1H3/b9-8+
InChIKeyKFZIEVXNIMMKGQ-CMDGGOBGSA-N
XLogP4.09
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole
CID 102196401
6-chloro-1-(4-methylphenyl)sulfonylindole-3-sulfonyl chloride
CID 71305311
2-[6-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine
CID 68691484
5-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carbaldehyde
CID 87726153
3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole
CID 102180391
methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate
CID 54058252
3-(2,5-dichloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-6-nitroindole
CID 156565776
5-chloro-1-(4-methylphenyl)sulfonylpyridin-2-one
CID 121008382
5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 14403889
3-[2-bromo-3-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-6-chloro-1-(4-methylphenyl)sulfonylindole
CID 66987157
6-chloro-3-ethoxy-2-methyl-1-(4-methylphenyl)sulfonylindole
CID 173212087
5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol
CID 146509609

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole?
The IUPAC name of 6-chloro-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole (CID 102196403) is 6-chloro-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole.
What is the SMILES notation for 6-chloro-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole?
The canonical SMILES for 6-chloro-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole is Cc1ccc(S(=O)(=O)n2cc(/C=C/[N+](=O)[O-])c3ccc(Cl)cc32)cc1.
What is the InChIKey of 6-chloro-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole?
The InChIKey is KFZIEVXNIMMKGQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H13ClN2O4S/c1-12-2-5-15(6-3-12)25(23,24)19-11-13(8-9-20(21)22)16-7-4-14(18)10-17(16)19/h2-11H,1H3/b9-8+.
What are the key properties of 6-chloro-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole?
6-chloro-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole has a molecular weight of 376.82 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole is sourced from PubChem (CID 102196403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).