2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole

C26H30N2O2S — CID 15953557

IUPAC2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESC=CCC1c2c(c3ccccc3n2S(=O)(=O)c2ccc(C)cc2)CCN1CC(=C)CC
InChIInChI=1S/C26H30N2O2S/c1-5-9-25-26-23(16-17-27(25)18-19(3)6-2)22-10-7-8-11-24(22)28(26)31(29,30)21-14-12-20(4)13-15-21/h5,7-8,10-15,25H,1,3,6,9,16-18H2,2,4H3
InChIKeyUDFHUOMHFVEIEF-UHFFFAOYSA-N
MW434.61 g/mol
LogP5.63
Rot. Bonds7

About 2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole

2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole (PubChem CID 15953557) has the molecular formula C26H30N2O2S and a molecular weight of 434.61 g/mol. Its IUPAC name is 2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole
PubChem CID15953557
Molecular FormulaC26H30N2O2S
Molecular Weight434.61 g/mol
Exact Mass434.20
IUPAC Name2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESC=CCC1c2c(c3ccccc3n2S(=O)(=O)c2ccc(C)cc2)CCN1CC(=C)CC
InChIInChI=1S/C26H30N2O2S/c1-5-9-25-26-23(16-17-27(25)18-19(3)6-2)22-10-7-8-11-24(22)28(26)31(29,30)21-14-12-20(4)13-15-21/h5,7-8,10-15,25H,1,3,6,9,16-18H2,2,4H3
InChIKeyUDFHUOMHFVEIEF-UHFFFAOYSA-N
XLogP5.63
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one
CID 11418003
3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one
CID 101428295
(3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 71431392
methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate
CID 102277029
1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one
CID 101268848
(1S)-1-[4-[[(1S)-2-methyl-9-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-pyridinyl]ethanol
CID 11730446
4-ethenyl-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazole
CID 24874540
(1R,15R,20R)-15-(benzenesulfonyl)-3-(4-methylphenyl)sulfonyl-1,11,12,16,17,19,20,21-octahydroyohimban-14,18-dione
CID 11072096
tert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 11755086
(2R,3R)-4-(4-methylphenyl)sulfonyl-2,3-diphenyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600987
(1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene
CID 102127651
1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]-4-[(2-methylpropan-2-yl)oxy]butan-2-one
CID 135005400

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole (CID 15953557) is 2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole is C=CCC1c2c(c3ccccc3n2S(=O)(=O)c2ccc(C)cc2)CCN1CC(=C)CC.
What is the InChIKey of 2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The InChIKey is UDFHUOMHFVEIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2S/c1-5-9-25-26-23(16-17-27(25)18-19(3)6-2)22-10-7-8-11-24(22)28(26)31(29,30)21-14-12-20(4)13-15-21/h5,7-8,10-15,25H,1,3,6,9,16-18H2,2,4H3.
What are the key properties of 2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole has a molecular weight of 434.61 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 15953557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).