2-tert-butyl-3-cyclohexyl-1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole

C20H37N — CID 70868553

IUPAC2-tert-butyl-3-cyclohexyl-1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCCN1C2CCCCC2C(C2CCCCC2)C1C(C)(C)C
InChIInChI=1S/C20H37N/c1-5-21-17-14-10-9-13-16(17)18(19(21)20(2,3)4)15-11-7-6-8-12-15/h15-19H,5-14H2,1-4H3
InChIKeyDZQOIIATSVZLDI-UHFFFAOYSA-N
MW291.52 g/mol
LogP5.49
Rot. Bonds2

About 2-tert-butyl-3-cyclohexyl-1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole

2-tert-butyl-3-cyclohexyl-1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 70868553) has the molecular formula C20H37N and a molecular weight of 291.52 g/mol. Its IUPAC name is 2-tert-butyl-3-cyclohexyl-1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name2-tert-butyl-3-cyclohexyl-1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID70868553
Molecular FormulaC20H37N
Molecular Weight291.52 g/mol
Exact Mass291.29
IUPAC Name2-tert-butyl-3-cyclohexyl-1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCCN1C2CCCCC2C(C2CCCCC2)C1C(C)(C)C
InChIInChI=1S/C20H37N/c1-5-21-17-14-10-9-13-16(17)18(19(21)20(2,3)4)15-11-7-6-8-12-15/h15-19H,5-14H2,1-4H3
InChIKeyDZQOIIATSVZLDI-UHFFFAOYSA-N
XLogP5.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.52
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-tert-butyl-3-cyclohexyl-1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole with MolForge

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Related Compounds

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1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole
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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-cyclohexyl-1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 2-tert-butyl-3-cyclohexyl-1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 70868553) is 2-tert-butyl-3-cyclohexyl-1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 2-tert-butyl-3-cyclohexyl-1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 2-tert-butyl-3-cyclohexyl-1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole is CCN1C2CCCCC2C(C2CCCCC2)C1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-cyclohexyl-1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is DZQOIIATSVZLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N/c1-5-21-17-14-10-9-13-16(17)18(19(21)20(2,3)4)15-11-7-6-8-12-15/h15-19H,5-14H2,1-4H3.
What are the key properties of 2-tert-butyl-3-cyclohexyl-1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole?
2-tert-butyl-3-cyclohexyl-1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 291.52 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-cyclohexyl-1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 70868553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).