5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole

C18H16N2O5S — CID 102196401

IUPAC5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole
SMILESCOc1ccc2c(c1)c(/C=C/[N+](=O)[O-])cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H16N2O5S/c1-13-3-6-16(7-4-13)26(23,24)19-12-14(9-10-20(21)22)17-11-15(25-2)5-8-18(17)19/h3-12H,1-2H3/b10-9+
InChIKeyIHRYZHFMWGWTCN-MDZDMXLPSA-N
MW372.40 g/mol
LogP3.44
Rot. Bonds5

About 5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole

5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole (PubChem CID 102196401) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole.

Molecular Properties

Compound Name5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole
PubChem CID102196401
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole
SMILESCOc1ccc2c(c1)c(/C=C/[N+](=O)[O-])cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H16N2O5S/c1-13-3-6-16(7-4-13)26(23,24)19-12-14(9-10-20(21)22)17-11-15(25-2)5-8-18(17)19/h3-12H,1-2H3/b10-9+
InChIKeyIHRYZHFMWGWTCN-MDZDMXLPSA-N
XLogP3.44
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.44
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

5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 14403889
3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole
CID 11339335
6-chloro-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole
CID 102196403
ethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate
CID 69116646
(E)-3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxyindol-3-yl]prop-2-enoic acid
CID 18450061
2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258548
5-methoxy-1,2-dimethyl-3-(2-nitroethenyl)indole
CID 77469691
3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-methylphenyl)sulfonylindole
CID 91016568
tributyl-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]stannane
CID 59364221
methyl N-[[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]carbamate
CID 11538315
5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10024749
N-[(2S)-2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide
CID 125463928

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole?
The IUPAC name of 5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole (CID 102196401) is 5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole.
What is the SMILES notation for 5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole?
The canonical SMILES for 5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole is COc1ccc2c(c1)c(/C=C/[N+](=O)[O-])cn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole?
The InChIKey is IHRYZHFMWGWTCN-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-13-3-6-16(7-4-13)26(23,24)19-12-14(9-10-20(21)22)17-11-15(25-2)5-8-18(17)19/h3-12H,1-2H3/b10-9+.
What are the key properties of 5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole?
5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole has a molecular weight of 372.40 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole is sourced from PubChem (CID 102196401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).