[(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

C21H27ClN2 — CID 163164775

IUPAC[(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
SMILESC=C[C@]1(C)[C@H](Cl)CC2C(c3c([nH]c4ccccc34)C2(C)C)[C@H]1[NH2+][CH2-]
InChIInChI=1S/C21H27ClN2/c1-6-21(4)15(22)11-13-17(19(21)23-5)16-12-9-7-8-10-14(12)24-18(16)20(13,2)3/h6-10,13,15,17,19,24H,1,5,11,23H2,2-4H3/t13?,15-,17?,19-,21-/m1/s1
InChIKeySHKKHCAZHNAEIR-SGXRVWAESA-N
MW342.91 g/mol
LogP4.09
Rot. Bonds2

About [(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

[(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 (PubChem CID 163164775) has the molecular formula C21H27ClN2 and a molecular weight of 342.91 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163164775
Molecular FormulaC21H27ClN2
Molecular Weight342.91 g/mol
Exact Mass342.19
IUPAC Name[(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
SMILESC=C[C@]1(C)[C@H](Cl)CC2C(c3c([nH]c4ccccc34)C2(C)C)[C@H]1[NH2+][CH2-]
InChIInChI=1S/C21H27ClN2/c1-6-21(4)15(22)11-13-17(19(21)23-5)16-12-9-7-8-10-14(12)24-18(16)20(13,2)3/h6-10,13,15,17,19,24H,1,5,11,23H2,2-4H3/t13?,15-,17?,19-,21-/m1/s1
InChIKeySHKKHCAZHNAEIR-SGXRVWAESA-N
XLogP4.09
TPSA32.40 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.91
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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
8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole-10-carbonitrile
CID 162873575
9-ethenyl-10-isothiocyanato-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole
CID 72786072
[4-ethenyl-4,8,8-trimethyl-15-(2-methylbut-3-en-2-yl)-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium
CID 163132944
3-[(2S)-aziridin-2-yl]-2-chloro-1H-indole
CID 55263618
[(2R,3R,4S,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium
CID 163172735
[(1R,2R,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methanidylazanium
CID 163133966
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
4-(2-chlorophenyl)-1-methyl-1-pyridin-4-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 3433325
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@]1(C)[C@H](Cl)CC2C(c3c([nH]c4ccccc34)C2(C)C)[C@H]1[NH2+][CH2-].
What is the InChIKey of [(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?
The InChIKey is SHKKHCAZHNAEIR-SGXRVWAESA-N. The full InChI is InChI=1S/C21H27ClN2/c1-6-21(4)15(22)11-13-17(19(21)23-5)16-12-9-7-8-10-14(12)24-18(16)20(13,2)3/h6-10,13,15,17,19,24H,1,5,11,23H2,2-4H3/t13?,15-,17?,19-,21-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 342.91 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163164775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).