1-(benzenesulfonyl)-3-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]indole

C20H19NO2S — CID 102127844

IUPAC1-(benzenesulfonyl)-3-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]indole
SMILESC=C(C)/C=C/c1c(C)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19NO2S/c1-15(2)13-14-19-16(3)18-11-7-8-12-20(18)21(19)24(22,23)17-9-5-4-6-10-17/h4-14H,1H2,2-3H3/b14-13+
InChIKeyNXKYTBJFTKMXON-BUHFOSPRSA-N
MW337.44 g/mol
LogP4.78
Rot. Bonds4

About 1-(benzenesulfonyl)-3-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]indole

1-(benzenesulfonyl)-3-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]indole (PubChem CID 102127844) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]indole
PubChem CID102127844
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Name1-(benzenesulfonyl)-3-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]indole
SMILESC=C(C)/C=C/c1c(C)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19NO2S/c1-15(2)13-14-19-16(3)18-11-7-8-12-20(18)21(19)24(22,23)17-9-5-4-6-10-17/h4-14H,1H2,2-3H3/b14-13+
InChIKeyNXKYTBJFTKMXON-BUHFOSPRSA-N
XLogP4.78
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.78
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

(E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one
CID 10427309
1-(benzenesulfonyl)-2-ethenyl-3-methylindole
CID 53243035
[1-(benzenesulfonyl)-3-methylindol-2-yl]-phenylmethanone
CID 10452101
1-(benzenesulfonyl)-3-iodo-2-methylindole
CID 11538519
1-(benzenesulfonyl)-2-methylindole-3-carbonitrile
CID 139071665
9-(benzenesulfonyl)-4-methylcarbazole
CID 14594808
1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one
CID 134852452
ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate
CID 10253077
tert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate
CID 11080394
methyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 102400141
methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate
CID 102479855
1-(benzenesulfonyl)-3-bromo-2-methylindole;ethyl formate
CID 143275089

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]indole?
The IUPAC name of 1-(benzenesulfonyl)-3-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]indole (CID 102127844) is 1-(benzenesulfonyl)-3-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]indole is C=C(C)/C=C/c1c(C)c2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]indole?
The InChIKey is NXKYTBJFTKMXON-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H19NO2S/c1-15(2)13-14-19-16(3)18-11-7-8-12-20(18)21(19)24(22,23)17-9-5-4-6-10-17/h4-14H,1H2,2-3H3/b14-13+.
What are the key properties of 1-(benzenesulfonyl)-3-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]indole?
1-(benzenesulfonyl)-3-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]indole has a molecular weight of 337.44 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]indole is sourced from PubChem (CID 102127844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).