5-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole

C20H21NO3S — CID 71722470

IUPAC5-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole
SMILESC=CCc1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(OC)cc12
InChIInChI=1S/C20H21NO3S/c1-5-6-18-15(3)21(20-12-9-16(24-4)13-19(18)20)25(22,23)17-10-7-14(2)8-11-17/h5,7-13H,1,6H2,2-4H3
InChIKeyJNGLSBWBBXFQQW-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.23
Rot. Bonds5

About 5-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole

5-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole (PubChem CID 71722470) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 5-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole.

Molecular Properties

Compound Name5-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole
PubChem CID71722470
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name5-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole
SMILESC=CCc1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(OC)cc12
InChIInChI=1S/C20H21NO3S/c1-5-6-18-15(3)21(20-12-9-16(24-4)13-19(18)20)25(22,23)17-10-7-14(2)8-11-17/h5,7-13H,1,6H2,2-4H3
InChIKeyJNGLSBWBBXFQQW-UHFFFAOYSA-N
XLogP4.23
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[4-(3,6-dimethoxycarbazol-9-yl)sulfonylphenyl]-3,6-dimethoxycarbazole
CID 146530442
3-(bromomethyl)-5-methoxy-2-methyl-1-methylsulfonylindole
CID 22262941
5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 14403889
3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole
CID 11339335
5-methoxy-1-(4-methylphenyl)sulfonyl-2H-indazol-3-one
CID 110169571
ethyl 1-(benzenesulfonyl)-5-methoxy-2-methylindole-3-carboxylate
CID 10937613
7,28-dimethoxy-17,18-dimethyl-13,22-bis-(4-methylphenyl)sulfonyl-13,22-diazaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.026,31]dotriaconta-1(21),2(14),3(12),4(9),5,7,10,15(20),16,18,23(32),24,26(31),27,29-pentadecaene
CID 122202639
2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde
CID 118618271
2,4-bis(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylindole
CID 102128726
5-methoxy-2-methyl-3-prop-2-enyl-1H-indole
CID 156558108
methyl (11S,15R)-15-hydroxy-4-methoxy-8-(4-methylphenyl)sulfonyl-8-azatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate
CID 132938612
5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole
CID 102196401

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole?
The IUPAC name of 5-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole (CID 71722470) is 5-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole.
What is the SMILES notation for 5-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole?
The canonical SMILES for 5-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole is C=CCc1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(OC)cc12.
What is the InChIKey of 5-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole?
The InChIKey is JNGLSBWBBXFQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-5-6-18-15(3)21(20-12-9-16(24-4)13-19(18)20)25(22,23)17-10-7-14(2)8-11-17/h5,7-13H,1,6H2,2-4H3.
What are the key properties of 5-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole?
5-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole has a molecular weight of 355.46 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole is sourced from PubChem (CID 71722470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).