3-(2-cyclohexylethyl)-1-(2-methylcyclohexyl)-5-propyl-2,3,3a,4,5,6-hexahydroindole

C26H45N — CID 70927502

IUPAC3-(2-cyclohexylethyl)-1-(2-methylcyclohexyl)-5-propyl-2,3,3a,4,5,6-hexahydroindole
SMILESCCCC1CC=C2C(C1)C(CCC1CCCCC1)CN2C1CCCCC1C
InChIInChI=1S/C26H45N/c1-3-9-22-15-17-26-24(18-22)23(16-14-21-11-5-4-6-12-21)19-27(26)25-13-8-7-10-20(25)2/h17,20-25H,3-16,18-19H2,1-2H3
InChIKeyQJKATYYLLATNMV-UHFFFAOYSA-N
MW371.65 g/mol
LogP7.57
Rot. Bonds6

About 3-(2-cyclohexylethyl)-1-(2-methylcyclohexyl)-5-propyl-2,3,3a,4,5,6-hexahydroindole

3-(2-cyclohexylethyl)-1-(2-methylcyclohexyl)-5-propyl-2,3,3a,4,5,6-hexahydroindole (PubChem CID 70927502) has the molecular formula C26H45N and a molecular weight of 371.65 g/mol. Its IUPAC name is 3-(2-cyclohexylethyl)-1-(2-methylcyclohexyl)-5-propyl-2,3,3a,4,5,6-hexahydroindole.

Molecular Properties

Compound Name3-(2-cyclohexylethyl)-1-(2-methylcyclohexyl)-5-propyl-2,3,3a,4,5,6-hexahydroindole
PubChem CID70927502
Molecular FormulaC26H45N
Molecular Weight371.65 g/mol
Exact Mass371.36
IUPAC Name3-(2-cyclohexylethyl)-1-(2-methylcyclohexyl)-5-propyl-2,3,3a,4,5,6-hexahydroindole
SMILESCCCC1CC=C2C(C1)C(CCC1CCCCC1)CN2C1CCCCC1C
InChIInChI=1S/C26H45N/c1-3-9-22-15-17-26-24(18-22)23(16-14-21-11-5-4-6-12-21)19-27(26)25-13-8-7-10-20(25)2/h17,20-25H,3-16,18-19H2,1-2H3
InChIKeyQJKATYYLLATNMV-UHFFFAOYSA-N
XLogP7.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.65
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethyl)-1-(2-methylcyclohexyl)-5-propyl-2,3,3a,4,5,6-hexahydroindole?
The IUPAC name of 3-(2-cyclohexylethyl)-1-(2-methylcyclohexyl)-5-propyl-2,3,3a,4,5,6-hexahydroindole (CID 70927502) is 3-(2-cyclohexylethyl)-1-(2-methylcyclohexyl)-5-propyl-2,3,3a,4,5,6-hexahydroindole.
What is the SMILES notation for 3-(2-cyclohexylethyl)-1-(2-methylcyclohexyl)-5-propyl-2,3,3a,4,5,6-hexahydroindole?
The canonical SMILES for 3-(2-cyclohexylethyl)-1-(2-methylcyclohexyl)-5-propyl-2,3,3a,4,5,6-hexahydroindole is CCCC1CC=C2C(C1)C(CCC1CCCCC1)CN2C1CCCCC1C.
What is the InChIKey of 3-(2-cyclohexylethyl)-1-(2-methylcyclohexyl)-5-propyl-2,3,3a,4,5,6-hexahydroindole?
The InChIKey is QJKATYYLLATNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N/c1-3-9-22-15-17-26-24(18-22)23(16-14-21-11-5-4-6-12-21)19-27(26)25-13-8-7-10-20(25)2/h17,20-25H,3-16,18-19H2,1-2H3.
What are the key properties of 3-(2-cyclohexylethyl)-1-(2-methylcyclohexyl)-5-propyl-2,3,3a,4,5,6-hexahydroindole?
3-(2-cyclohexylethyl)-1-(2-methylcyclohexyl)-5-propyl-2,3,3a,4,5,6-hexahydroindole has a molecular weight of 371.65 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethyl)-1-(2-methylcyclohexyl)-5-propyl-2,3,3a,4,5,6-hexahydroindole is sourced from PubChem (CID 70927502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).