[(1S,2R,5R,6R)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methylazanide

C21H27N2- — CID 163133971

IUPAC[(1S,2R,5R,6R)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methylazanide
SMILESC=C[C@@]1(C)CC[C@@H](C(=C)C)[C@H](c2c[nH]c3ccccc23)[C@@H]1[N-]C
InChIInChI=1S/C21H27N2/c1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h6-10,13,15,19-20,23H,1-2,11-12H2,3-5H3/q-1/t15-,19+,20-,21-/m0/s1
InChIKeyFAOKMPGVBVJGDE-ZFCZOSEKSA-N
MW307.46 g/mol
LogP5.80
Rot. Bonds4

About [(1S,2R,5R,6R)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methylazanide

[(1S,2R,5R,6R)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methylazanide (PubChem CID 163133971) has the molecular formula C21H27N2- and a molecular weight of 307.46 g/mol. Its IUPAC name is [(1S,2R,5R,6R)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methylazanide.

Molecular Properties

Compound Name[(1S,2R,5R,6R)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methylazanide
PubChem CID163133971
Molecular FormulaC21H27N2-
Molecular Weight307.46 g/mol
Exact Mass307.22
IUPAC Name[(1S,2R,5R,6R)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methylazanide
SMILESC=C[C@@]1(C)CC[C@@H](C(=C)C)[C@H](c2c[nH]c3ccccc23)[C@@H]1[N-]C
InChIInChI=1S/C21H27N2/c1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h6-10,13,15,19-20,23H,1-2,11-12H2,3-5H3/q-1/t15-,19+,20-,21-/m0/s1
InChIKeyFAOKMPGVBVJGDE-ZFCZOSEKSA-N
XLogP5.80
TPSA29.89 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.46
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2S,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]methanimine
CID 162884772
[(1R,2R,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methanidylazanium
CID 163133966
[(2R,3R,4S,7R)-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]-methylazanide
CID 163172740
N-[(2S,3R,4R,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]methanimine
CID 10063773
[(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
(2S,3S,4R,7S)-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene
CID 71768290
ethane;3-piperidin-4-yl-1H-indole
CID 91036207
ethyl N-[(1S,2S,3R,4R)-3-(1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]carbamate
CID 15656668
(1-hydroxycyclopentyl)-[4-(1H-indol-3-yl)piperidin-1-yl]methanone
CID 110907109
4-hydroxy-2-(1H-indol-3-yl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 19225050
1-amino-2-(1H-indol-3-yl)cyclohexane-1-carboxylic acid
CID 91316564
4-ethyl-2-(1H-indol-3-yl)cyclohexan-1-amine
CID 112742433

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6R)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methylazanide?
The IUPAC name of [(1S,2R,5R,6R)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methylazanide (CID 163133971) is [(1S,2R,5R,6R)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methylazanide.
What is the SMILES notation for [(1S,2R,5R,6R)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methylazanide?
The canonical SMILES for [(1S,2R,5R,6R)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methylazanide is C=C[C@@]1(C)CC[C@@H](C(=C)C)[C@H](c2c[nH]c3ccccc23)[C@@H]1[N-]C.
What is the InChIKey of [(1S,2R,5R,6R)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methylazanide?
The InChIKey is FAOKMPGVBVJGDE-ZFCZOSEKSA-N. The full InChI is InChI=1S/C21H27N2/c1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h6-10,13,15,19-20,23H,1-2,11-12H2,3-5H3/q-1/t15-,19+,20-,21-/m0/s1.
What are the key properties of [(1S,2R,5R,6R)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methylazanide?
[(1S,2R,5R,6R)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methylazanide has a molecular weight of 307.46 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6R)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methylazanide is sourced from PubChem (CID 163133971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).