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

C21H28N2 — CID 163133966

IUPAC[(1R,2R,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methanidylazanium
SMILESC=C[C@@]1(C)CC[C@H](C(=C)C)[C@@H](c2c[nH]c3ccccc23)[C@H]1[NH2+][CH2-]
InChIInChI=1S/C21H28N2/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,1-2,5,11-12,22H2,3-4H3/t15-,19+,20-,21+/m1/s1
InChIKeyHFPPKKMNZRYBDC-QAJUQPOASA-N
MW308.47 g/mol
LogP4.15
Rot. Bonds4

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

[(1R,2R,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methanidylazanium (PubChem CID 163133966) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is [(1R,2R,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methanidylazanium.

Molecular Properties

Compound Name[(1R,2R,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methanidylazanium
PubChem CID163133966
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Name[(1R,2R,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methanidylazanium
SMILESC=C[C@@]1(C)CC[C@H](C(=C)C)[C@@H](c2c[nH]c3ccccc23)[C@H]1[NH2+][CH2-]
InChIInChI=1S/C21H28N2/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,1-2,5,11-12,22H2,3-4H3/t15-,19+,20-,21+/m1/s1
InChIKeyHFPPKKMNZRYBDC-QAJUQPOASA-N
XLogP4.15
TPSA32.40 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,5R,6R)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methylazanide
CID 163133971
N-[(1R,2S,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]methanimine
CID 162884772
[(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
[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
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,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
(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
1-amino-2-(1H-indol-3-yl)cyclohexane-1-carboxylic acid
CID 91316564
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
2-(1H-indol-3-yl)-5-methylcyclohexane-1-carbaldehyde
CID 174583478
(1-hydroxycyclopentyl)-[4-(1H-indol-3-yl)piperidin-1-yl]methanone
CID 110907109

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methanidylazanium?
The IUPAC name of [(1R,2R,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methanidylazanium (CID 163133966) is [(1R,2R,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methanidylazanium.
What is the SMILES notation for [(1R,2R,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methanidylazanium?
The canonical SMILES for [(1R,2R,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methanidylazanium is C=C[C@@]1(C)CC[C@H](C(=C)C)[C@@H](c2c[nH]c3ccccc23)[C@H]1[NH2+][CH2-].
What is the InChIKey of [(1R,2R,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methanidylazanium?
The InChIKey is HFPPKKMNZRYBDC-QAJUQPOASA-N. The full InChI is InChI=1S/C21H28N2/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,1-2,5,11-12,22H2,3-4H3/t15-,19+,20-,21+/m1/s1.
What are the key properties of [(1R,2R,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methanidylazanium?
[(1R,2R,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methanidylazanium has a molecular weight of 308.47 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methanidylazanium is sourced from PubChem (CID 163133966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).