2-(2-methylidenebutyl)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-3-thione

C19H22N2S — CID 165342227

IUPAC2-(2-methylidenebutyl)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-3-thione
SMILESC=C(CC)CC1CC2c3[nH]c4ccccc4c3CCN2C1=S
InChIInChI=1S/C19H22N2S/c1-3-12(2)10-13-11-17-18-15(8-9-21(17)19(13)22)14-6-4-5-7-16(14)20-18/h4-7,13,17,20H,2-3,8-11H2,1H3
InChIKeyZCTVPOHBLQAVHQ-UHFFFAOYSA-N
MW310.47 g/mol
LogP4.77
Rot. Bonds3

About 2-(2-methylidenebutyl)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-3-thione

2-(2-methylidenebutyl)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-3-thione (PubChem CID 165342227) has the molecular formula C19H22N2S and a molecular weight of 310.47 g/mol. Its IUPAC name is 2-(2-methylidenebutyl)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-3-thione.

Molecular Properties

Compound Name2-(2-methylidenebutyl)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-3-thione
PubChem CID165342227
Molecular FormulaC19H22N2S
Molecular Weight310.47 g/mol
Exact Mass310.15
IUPAC Name2-(2-methylidenebutyl)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-3-thione
SMILESC=C(CC)CC1CC2c3[nH]c4ccccc4c3CCN2C1=S
InChIInChI=1S/C19H22N2S/c1-3-12(2)10-13-11-17-18-15(8-9-21(17)19(13)22)14-6-4-5-7-16(14)20-18/h4-7,13,17,20H,2-3,8-11H2,1H3
InChIKeyZCTVPOHBLQAVHQ-UHFFFAOYSA-N
XLogP4.77
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one
CID 142977493
3-ethyl-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 10511740
2-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetaldehyde
CID 102317931
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
(1S,15R,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,18-dione
CID 10990953
2-[(Z)-1-trimethylsilylprop-1-enyl]-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
CID 5388241
1-(4-bromophenyl)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 164561394
(1R,18R,19S,20S)-18-methyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaene-19-carbaldehyde
CID 10759308
5-ethylidene-8-methyl-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14,16,18-tetraen-9-one
CID 78144140
2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid
CID 68562428
1-ethyl-6,7,12,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-4-one
CID 135086287
(3R,4S,12bS)-4-methyl-3-prop-2-enyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;ethanol
CID 139095870

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylidenebutyl)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-3-thione?
The IUPAC name of 2-(2-methylidenebutyl)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-3-thione (CID 165342227) is 2-(2-methylidenebutyl)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-3-thione.
What is the SMILES notation for 2-(2-methylidenebutyl)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-3-thione?
The canonical SMILES for 2-(2-methylidenebutyl)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-3-thione is C=C(CC)CC1CC2c3[nH]c4ccccc4c3CCN2C1=S.
What is the InChIKey of 2-(2-methylidenebutyl)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-3-thione?
The InChIKey is ZCTVPOHBLQAVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2S/c1-3-12(2)10-13-11-17-18-15(8-9-21(17)19(13)22)14-6-4-5-7-16(14)20-18/h4-7,13,17,20H,2-3,8-11H2,1H3.
What are the key properties of 2-(2-methylidenebutyl)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-3-thione?
2-(2-methylidenebutyl)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-3-thione has a molecular weight of 310.47 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylidenebutyl)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-3-thione is sourced from PubChem (CID 165342227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).