8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole-10-carbonitrile

C21H23ClN2 — CID 162873575

IUPAC8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole-10-carbonitrile
SMILESC=CC1(C)C(Cl)CC2C(c3c([nH]c4ccccc34)C2(C)C)C1C#N
InChIInChI=1S/C21H23ClN2/c1-5-21(4)14(11-23)18-13(10-16(21)22)20(2,3)19-17(18)12-8-6-7-9-15(12)24-19/h5-9,13-14,16,18,24H,1,10H2,2-4H3
InChIKeyVWZOCUAKWZEMMP-UHFFFAOYSA-N
MW338.88 g/mol
LogP5.50
Rot. Bonds1

About 8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole-10-carbonitrile

8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole-10-carbonitrile (PubChem CID 162873575) has the molecular formula C21H23ClN2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole-10-carbonitrile.

Molecular Properties

Compound Name8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole-10-carbonitrile
PubChem CID162873575
Molecular FormulaC21H23ClN2
Molecular Weight338.88 g/mol
Exact Mass338.15
IUPAC Name8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole-10-carbonitrile
SMILESC=CC1(C)C(Cl)CC2C(c3c([nH]c4ccccc34)C2(C)C)C1C#N
InChIInChI=1S/C21H23ClN2/c1-5-21(4)14(11-23)18-13(10-16(21)22)20(2,3)19-17(18)12-8-6-7-9-15(12)24-19/h5-9,13-14,16,18,24H,1,10H2,2-4H3
InChIKeyVWZOCUAKWZEMMP-UHFFFAOYSA-N
XLogP5.50
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.88
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(6aS,8R,9S,10R,10aS)-8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indol-10-yl]-methanidylazanium
CID 163164777
[(8R,9S,10R)-8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indol-10-yl]-methanidylazanium
CID 163164775
9-ethenyl-10-isothiocyanato-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole
CID 72786072
(11R,12R,13R,15R,16R)-13-chloro-12-ethenyl-16-hydroxy-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9-pentaene-11-carbonitrile
CID 171357416
3-(aziridin-2-yl)-2-methyl-1H-indole
CID 82468105
(1R,12R,13R,16S,17S,18R)-17-ethenyl-1,13,17-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol
CID 101253755
3-(3,3-dimethyloxiran-2-yl)-2-methyl-1H-indole
CID 116864052
3-[(2S,3R)-3-chloro-3-methyl-1,2,4,9-tetrahydrocarbazol-2-yl]propanenitrile
CID 139066884
3-[(2S)-aziridin-2-yl]-2-chloro-1H-indole
CID 55263618
4-(2-chlorophenyl)-1-methyl-1-pyridin-4-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 3433325
(1S,4S)-5',5'-dimethyl-4-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-cyclohexane]-1'-one
CID 2554408
1,1,2,2,3,3,4,4-octamethyl-9H-carbazole
CID 142734901

Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole-10-carbonitrile?
The IUPAC name of 8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole-10-carbonitrile (CID 162873575) is 8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole-10-carbonitrile.
What is the SMILES notation for 8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole-10-carbonitrile?
The canonical SMILES for 8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole-10-carbonitrile is C=CC1(C)C(Cl)CC2C(c3c([nH]c4ccccc34)C2(C)C)C1C#N.
What is the InChIKey of 8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole-10-carbonitrile?
The InChIKey is VWZOCUAKWZEMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2/c1-5-21(4)14(11-23)18-13(10-16(21)22)20(2,3)19-17(18)12-8-6-7-9-15(12)24-19/h5-9,13-14,16,18,24H,1,10H2,2-4H3.
What are the key properties of 8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole-10-carbonitrile?
8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole-10-carbonitrile has a molecular weight of 338.88 g/mol, XLogP of 5.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole-10-carbonitrile is sourced from PubChem (CID 162873575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).