4-(3,4-dihydropyridin-5-yl)-1-ethyl-2,3,3a,6,7,7a-hexahydroindole

C15H22N2 — CID 167254275

IUPAC4-(3,4-dihydropyridin-5-yl)-1-ethyl-2,3,3a,6,7,7a-hexahydroindole
SMILESCCN1CCC2C(C3=CN=CCC3)=CCCC21
InChIInChI=1S/C15H22N2/c1-2-17-10-8-14-13(6-3-7-15(14)17)12-5-4-9-16-11-12/h6,9,11,14-15H,2-5,7-8,10H2,1H3
InChIKeyVWUDGVWJDQDBFJ-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.17
Rot. Bonds2

About 4-(3,4-dihydropyridin-5-yl)-1-ethyl-2,3,3a,6,7,7a-hexahydroindole

4-(3,4-dihydropyridin-5-yl)-1-ethyl-2,3,3a,6,7,7a-hexahydroindole (PubChem CID 167254275) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 4-(3,4-dihydropyridin-5-yl)-1-ethyl-2,3,3a,6,7,7a-hexahydroindole.

Molecular Properties

Compound Name4-(3,4-dihydropyridin-5-yl)-1-ethyl-2,3,3a,6,7,7a-hexahydroindole
PubChem CID167254275
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name4-(3,4-dihydropyridin-5-yl)-1-ethyl-2,3,3a,6,7,7a-hexahydroindole
SMILESCCN1CCC2C(C3=CN=CCC3)=CCCC21
InChIInChI=1S/C15H22N2/c1-2-17-10-8-14-13(6-3-7-15(14)17)12-5-4-9-16-11-12/h6,9,11,14-15H,2-5,7-8,10H2,1H3
InChIKeyVWUDGVWJDQDBFJ-UHFFFAOYSA-N
XLogP3.17
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydropyridin-5-yl)-1-ethyl-2,3,3a,6,7,7a-hexahydroindole?
The IUPAC name of 4-(3,4-dihydropyridin-5-yl)-1-ethyl-2,3,3a,6,7,7a-hexahydroindole (CID 167254275) is 4-(3,4-dihydropyridin-5-yl)-1-ethyl-2,3,3a,6,7,7a-hexahydroindole.
What is the SMILES notation for 4-(3,4-dihydropyridin-5-yl)-1-ethyl-2,3,3a,6,7,7a-hexahydroindole?
The canonical SMILES for 4-(3,4-dihydropyridin-5-yl)-1-ethyl-2,3,3a,6,7,7a-hexahydroindole is CCN1CCC2C(C3=CN=CCC3)=CCCC21.
What is the InChIKey of 4-(3,4-dihydropyridin-5-yl)-1-ethyl-2,3,3a,6,7,7a-hexahydroindole?
The InChIKey is VWUDGVWJDQDBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-2-17-10-8-14-13(6-3-7-15(14)17)12-5-4-9-16-11-12/h6,9,11,14-15H,2-5,7-8,10H2,1H3.
What are the key properties of 4-(3,4-dihydropyridin-5-yl)-1-ethyl-2,3,3a,6,7,7a-hexahydroindole?
4-(3,4-dihydropyridin-5-yl)-1-ethyl-2,3,3a,6,7,7a-hexahydroindole has a molecular weight of 230.35 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydropyridin-5-yl)-1-ethyl-2,3,3a,6,7,7a-hexahydroindole is sourced from PubChem (CID 167254275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).