3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole

C21H21NO2S — CID 102180391

IUPAC3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole
SMILESC/C=C(C)/C=C/c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C21H21NO2S/c1-4-16(2)9-12-18-15-22(21-8-6-5-7-20(18)21)25(23,24)19-13-10-17(3)11-14-19/h4-15H,1-3H3/b12-9+,16-4+
InChIKeyUSCCSHLQCPHTDS-VCKSHETLSA-N
MW351.47 g/mol
LogP5.17
Rot. Bonds4

About 3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole

3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole (PubChem CID 102180391) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is 3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole
PubChem CID102180391
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole
SMILESC/C=C(C)/C=C/c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C21H21NO2S/c1-4-16(2)9-12-18-15-22(21-8-6-5-7-20(18)21)25(23,24)19-13-10-17(3)11-14-19/h4-15H,1-3H3/b12-9+,16-4+
InChIKeyUSCCSHLQCPHTDS-VCKSHETLSA-N
XLogP5.17
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
CID 13163106
tert-butyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
CID 11406457
2-cyano-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
CID 4249308
(Z)-2-cyano-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
CID 2372285
4-methyl-N-[(E,1R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylprop-2-enyl]benzenesulfonamide
CID 138969292
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
1-(4-bromophenyl)sulfonylindole-3-carbaldehyde
CID 87179756
N,N-diethyl-1-(4-methylphenyl)sulfonylindol-3-amine
CID 177498842
1-(4-methylphenyl)sulfonyl-3-pyridin-2-ylindole
CID 11244980
2-imino-5-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 171127608
2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
CID 57310386
3-[bis(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 132561494

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole (CID 102180391) is 3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole is C/C=C(C)/C=C/c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of 3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole?
The InChIKey is USCCSHLQCPHTDS-VCKSHETLSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-4-16(2)9-12-18-15-22(21-8-6-5-7-20(18)21)25(23,24)19-13-10-17(3)11-14-19/h4-15H,1-3H3/b12-9+,16-4+.
What are the key properties of 3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole?
3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole has a molecular weight of 351.47 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 102180391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).