[4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-(3-nitrophenyl)methanone

C23H18N2O5S — CID 139773353

IUPAC[4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-(3-nitrophenyl)methanone
SMILESCc1ccc(S(=O)(=O)n2cc(C(=O)c3cccc([N+](=O)[O-])c3)c3c(C)cccc32)cc1
InChIInChI=1S/C23H18N2O5S/c1-15-9-11-19(12-10-15)31(29,30)24-14-20(22-16(2)5-3-8-21(22)24)23(26)17-6-4-7-18(13-17)25(27)28/h3-14H,1-2H3
InChIKeyOVVBNFJOWSTMGS-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.63
Rot. Bonds5

About [4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-(3-nitrophenyl)methanone

[4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-(3-nitrophenyl)methanone (PubChem CID 139773353) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is [4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-(3-nitrophenyl)methanone
PubChem CID139773353
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name[4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-(3-nitrophenyl)methanone
SMILESCc1ccc(S(=O)(=O)n2cc(C(=O)c3cccc([N+](=O)[O-])c3)c3c(C)cccc32)cc1
InChIInChI=1S/C23H18N2O5S/c1-15-9-11-19(12-10-15)31(29,30)24-14-20(22-16(2)5-3-8-21(22)24)23(26)17-6-4-7-18(13-17)25(27)28/h3-14H,1-2H3
InChIKeyOVVBNFJOWSTMGS-UHFFFAOYSA-N
XLogP4.63
TPSA99.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[(E)-1-[4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 52943890
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
CID 10862483
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 16797272
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
CID 3084858
2-methyl-N-[(E)-1-[1-(3-nitrophenyl)sulfonylindol-3-yl]ethylideneamino]benzamide
CID 154926578
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate
CID 90443816
N,N-dimethyl-N'-[(E)-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]methylideneamino]methanimidamide
CID 118727445
(E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one
CID 16751450
N-[2-[benzenesulfonyl(methyl)amino]ethyl]-N-methyl-1-(3-nitrophenyl)sulfonylindole-3-carboxamide
CID 162648076
2-(3-nitrobenzoyl)benzoyl chloride
CID 86186966
1-(4-methylphenyl)sulfonyl-3-[(3-nitrophenyl)methyl]imidazol-2-one
CID 8594079

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-(3-nitrophenyl)methanone (CID 139773353) is [4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-(3-nitrophenyl)methanone is Cc1ccc(S(=O)(=O)n2cc(C(=O)c3cccc([N+](=O)[O-])c3)c3c(C)cccc32)cc1.
What is the InChIKey of [4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-(3-nitrophenyl)methanone?
The InChIKey is OVVBNFJOWSTMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-15-9-11-19(12-10-15)31(29,30)24-14-20(22-16(2)5-3-8-21(22)24)23(26)17-6-4-7-18(13-17)25(27)28/h3-14H,1-2H3.
What are the key properties of [4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-(3-nitrophenyl)methanone?
[4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-(3-nitrophenyl)methanone has a molecular weight of 434.47 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 139773353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).