2-ethyl-3a,5,7-trimethyl-1,2,3,6,7,7a-hexahydroindole

C13H23N — CID 21354338

IUPAC2-ethyl-3a,5,7-trimethyl-1,2,3,6,7,7a-hexahydroindole
SMILESCCC1CC2(C)C=C(C)CC(C)C2N1
InChIInChI=1S/C13H23N/c1-5-11-8-13(4)7-9(2)6-10(3)12(13)14-11/h7,10-12,14H,5-6,8H2,1-4H3
InChIKeyAFVNNYDMXZOJFN-UHFFFAOYSA-N
MW193.33 g/mol
LogP3.12
Rot. Bonds1

About 2-ethyl-3a,5,7-trimethyl-1,2,3,6,7,7a-hexahydroindole

2-ethyl-3a,5,7-trimethyl-1,2,3,6,7,7a-hexahydroindole (PubChem CID 21354338) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 2-ethyl-3a,5,7-trimethyl-1,2,3,6,7,7a-hexahydroindole.

Molecular Properties

Compound Name2-ethyl-3a,5,7-trimethyl-1,2,3,6,7,7a-hexahydroindole
PubChem CID21354338
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name2-ethyl-3a,5,7-trimethyl-1,2,3,6,7,7a-hexahydroindole
SMILESCCC1CC2(C)C=C(C)CC(C)C2N1
InChIInChI=1S/C13H23N/c1-5-11-8-13(4)7-9(2)6-10(3)12(13)14-11/h7,10-12,14H,5-6,8H2,1-4H3
InChIKeyAFVNNYDMXZOJFN-UHFFFAOYSA-N
XLogP3.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-4-methylcyclohex-3-en-1-yl]-N-propan-2-ylbutan-1-amine
CID 46886826
(2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine
CID 70867666
5-(2,6-Difluorocyclohex-3-en-1-yl)-2,3-diethylpyrrolidine
CID 123310293
5-(2,6-Difluorocyclohex-3-en-1-yl)-2,3-dimethylpyrrolidine
CID 123882757
2-[(4Z)-6-fluoro-2-methyl-3-methylidenehepta-4,6-dienyl]pyrrolidine
CID 144984207
(2S,5R)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-propan-2-ylpyrrolidine
CID 146633880
4-tert-butyl-N-(2-fluoropropyl)cyclohex-3-en-1-amine
CID 164769231
(2S,5S)-2-ethyl-5-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
CID 167026065
(2S,5S)-2-methyl-5-(3,4,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
CID 167026141
(1S)-4-tert-butyl-N-(1-fluoropropan-2-yl)cyclohex-3-en-1-amine
CID 167068199
(1R)-4-tert-butyl-N-(2-fluoroethyl)cyclohex-3-en-1-amine
CID 167068204
(1R)-4-tert-butyl-N-(1-fluoropropan-2-yl)cyclohex-3-en-1-amine
CID 167068207

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3a,5,7-trimethyl-1,2,3,6,7,7a-hexahydroindole?
The IUPAC name of 2-ethyl-3a,5,7-trimethyl-1,2,3,6,7,7a-hexahydroindole (CID 21354338) is 2-ethyl-3a,5,7-trimethyl-1,2,3,6,7,7a-hexahydroindole.
What is the SMILES notation for 2-ethyl-3a,5,7-trimethyl-1,2,3,6,7,7a-hexahydroindole?
The canonical SMILES for 2-ethyl-3a,5,7-trimethyl-1,2,3,6,7,7a-hexahydroindole is CCC1CC2(C)C=C(C)CC(C)C2N1.
What is the InChIKey of 2-ethyl-3a,5,7-trimethyl-1,2,3,6,7,7a-hexahydroindole?
The InChIKey is AFVNNYDMXZOJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-5-11-8-13(4)7-9(2)6-10(3)12(13)14-11/h7,10-12,14H,5-6,8H2,1-4H3.
What are the key properties of 2-ethyl-3a,5,7-trimethyl-1,2,3,6,7,7a-hexahydroindole?
2-ethyl-3a,5,7-trimethyl-1,2,3,6,7,7a-hexahydroindole has a molecular weight of 193.33 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3a,5,7-trimethyl-1,2,3,6,7,7a-hexahydroindole is sourced from PubChem (CID 21354338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).