3-(2-cyclohexylethyl)-5-ethyl-1-[4-(2-pyrrolidin-1-ylcyclopropyl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole

C31H54N2 — CID 145486174

IUPAC3-(2-cyclohexylethyl)-5-ethyl-1-[4-(2-pyrrolidin-1-ylcyclopropyl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCCC1CCC2C(C1)C(CCC1CCCCC1)CN2C1CCC(C2CC2N2CCCC2)CC1
InChIInChI=1S/C31H54N2/c1-2-23-11-17-30-28(20-23)26(12-10-24-8-4-3-5-9-24)22-33(30)27-15-13-25(14-16-27)29-21-31(29)32-18-6-7-19-32/h23-31H,2-22H2,1H3
InChIKeyXDQBFEZSRGCCCN-UHFFFAOYSA-N
MW454.79 g/mol
LogP7.52
Rot. Bonds7

About 3-(2-cyclohexylethyl)-5-ethyl-1-[4-(2-pyrrolidin-1-ylcyclopropyl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole

3-(2-cyclohexylethyl)-5-ethyl-1-[4-(2-pyrrolidin-1-ylcyclopropyl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 145486174) has the molecular formula C31H54N2 and a molecular weight of 454.79 g/mol. Its IUPAC name is 3-(2-cyclohexylethyl)-5-ethyl-1-[4-(2-pyrrolidin-1-ylcyclopropyl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name3-(2-cyclohexylethyl)-5-ethyl-1-[4-(2-pyrrolidin-1-ylcyclopropyl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID145486174
Molecular FormulaC31H54N2
Molecular Weight454.79 g/mol
Exact Mass454.43
IUPAC Name3-(2-cyclohexylethyl)-5-ethyl-1-[4-(2-pyrrolidin-1-ylcyclopropyl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCCC1CCC2C(C1)C(CCC1CCCCC1)CN2C1CCC(C2CC2N2CCCC2)CC1
InChIInChI=1S/C31H54N2/c1-2-23-11-17-30-28(20-23)26(12-10-24-8-4-3-5-9-24)22-33(30)27-15-13-25(14-16-27)29-21-31(29)32-18-6-7-19-32/h23-31H,2-22H2,1H3
InChIKeyXDQBFEZSRGCCCN-UHFFFAOYSA-N
XLogP7.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.79
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethyl)-5-ethyl-1-[4-(2-pyrrolidin-1-ylcyclopropyl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 3-(2-cyclohexylethyl)-5-ethyl-1-[4-(2-pyrrolidin-1-ylcyclopropyl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole (CID 145486174) is 3-(2-cyclohexylethyl)-5-ethyl-1-[4-(2-pyrrolidin-1-ylcyclopropyl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 3-(2-cyclohexylethyl)-5-ethyl-1-[4-(2-pyrrolidin-1-ylcyclopropyl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 3-(2-cyclohexylethyl)-5-ethyl-1-[4-(2-pyrrolidin-1-ylcyclopropyl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole is CCC1CCC2C(C1)C(CCC1CCCCC1)CN2C1CCC(C2CC2N2CCCC2)CC1.
What is the InChIKey of 3-(2-cyclohexylethyl)-5-ethyl-1-[4-(2-pyrrolidin-1-ylcyclopropyl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is XDQBFEZSRGCCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N2/c1-2-23-11-17-30-28(20-23)26(12-10-24-8-4-3-5-9-24)22-33(30)27-15-13-25(14-16-27)29-21-31(29)32-18-6-7-19-32/h23-31H,2-22H2,1H3.
What are the key properties of 3-(2-cyclohexylethyl)-5-ethyl-1-[4-(2-pyrrolidin-1-ylcyclopropyl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
3-(2-cyclohexylethyl)-5-ethyl-1-[4-(2-pyrrolidin-1-ylcyclopropyl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 454.79 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethyl)-5-ethyl-1-[4-(2-pyrrolidin-1-ylcyclopropyl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 145486174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).