2-[(E)-3-cyclohexylprop-1-enyl]-2-methyl-1-(4-methylphenyl)sulfonyl-3H-indole

C25H31NO2S — CID 10982458

IUPAC2-[(E)-3-cyclohexylprop-1-enyl]-2-methyl-1-(4-methylphenyl)sulfonyl-3H-indole
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3CC2(C)/C=C/CC2CCCCC2)cc1
InChIInChI=1S/C25H31NO2S/c1-20-14-16-23(17-15-20)29(27,28)26-24-13-7-6-12-22(24)19-25(26,2)18-8-11-21-9-4-3-5-10-21/h6-8,12-18,21H,3-5,9-11,19H2,1-2H3/b18-8+
InChIKeyYBQCKXJOTYJANE-QGMBQPNBSA-N
MW409.60 g/mol
LogP6.03
Rot. Bonds5

About 2-[(E)-3-cyclohexylprop-1-enyl]-2-methyl-1-(4-methylphenyl)sulfonyl-3H-indole

2-[(E)-3-cyclohexylprop-1-enyl]-2-methyl-1-(4-methylphenyl)sulfonyl-3H-indole (PubChem CID 10982458) has the molecular formula C25H31NO2S and a molecular weight of 409.60 g/mol. Its IUPAC name is 2-[(E)-3-cyclohexylprop-1-enyl]-2-methyl-1-(4-methylphenyl)sulfonyl-3H-indole.

Molecular Properties

Compound Name2-[(E)-3-cyclohexylprop-1-enyl]-2-methyl-1-(4-methylphenyl)sulfonyl-3H-indole
PubChem CID10982458
Molecular FormulaC25H31NO2S
Molecular Weight409.60 g/mol
Exact Mass409.21
IUPAC Name2-[(E)-3-cyclohexylprop-1-enyl]-2-methyl-1-(4-methylphenyl)sulfonyl-3H-indole
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3CC2(C)/C=C/CC2CCCCC2)cc1
InChIInChI=1S/C25H31NO2S/c1-20-14-16-23(17-15-20)29(27,28)26-24-13-7-6-12-22(24)19-25(26,2)18-8-11-21-9-4-3-5-10-21/h6-8,12-18,21H,3-5,9-11,19H2,1-2H3/b18-8+
InChIKeyYBQCKXJOTYJANE-QGMBQPNBSA-N
XLogP6.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-acetyl-1-(4-methylphenyl)sulfonyl-3H-indole-2-carboxylate
CID 102502061
(5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine
CID 44597020
4-butyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde
CID 89013137
2-(cyclohexylmethyl)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 122396158
2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline
CID 10685557
2,2-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3-(2,2,3,3-tetramethylcyclopropylidene)indole
CID 25209474
(2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 101399954
2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile
CID 135034849
N-(cyclohexylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133229208
3-[(1S,4aR,9aS)-1-(aminomethyl)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]propan-1-amine
CID 177465298
(3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine
CID 44598734
1-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydroindole
CID 10519271

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-cyclohexylprop-1-enyl]-2-methyl-1-(4-methylphenyl)sulfonyl-3H-indole?
The IUPAC name of 2-[(E)-3-cyclohexylprop-1-enyl]-2-methyl-1-(4-methylphenyl)sulfonyl-3H-indole (CID 10982458) is 2-[(E)-3-cyclohexylprop-1-enyl]-2-methyl-1-(4-methylphenyl)sulfonyl-3H-indole.
What is the SMILES notation for 2-[(E)-3-cyclohexylprop-1-enyl]-2-methyl-1-(4-methylphenyl)sulfonyl-3H-indole?
The canonical SMILES for 2-[(E)-3-cyclohexylprop-1-enyl]-2-methyl-1-(4-methylphenyl)sulfonyl-3H-indole is Cc1ccc(S(=O)(=O)N2c3ccccc3CC2(C)/C=C/CC2CCCCC2)cc1.
What is the InChIKey of 2-[(E)-3-cyclohexylprop-1-enyl]-2-methyl-1-(4-methylphenyl)sulfonyl-3H-indole?
The InChIKey is YBQCKXJOTYJANE-QGMBQPNBSA-N. The full InChI is InChI=1S/C25H31NO2S/c1-20-14-16-23(17-15-20)29(27,28)26-24-13-7-6-12-22(24)19-25(26,2)18-8-11-21-9-4-3-5-10-21/h6-8,12-18,21H,3-5,9-11,19H2,1-2H3/b18-8+.
What are the key properties of 2-[(E)-3-cyclohexylprop-1-enyl]-2-methyl-1-(4-methylphenyl)sulfonyl-3H-indole?
2-[(E)-3-cyclohexylprop-1-enyl]-2-methyl-1-(4-methylphenyl)sulfonyl-3H-indole has a molecular weight of 409.60 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-cyclohexylprop-1-enyl]-2-methyl-1-(4-methylphenyl)sulfonyl-3H-indole is sourced from PubChem (CID 10982458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).