2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,5,6,7-hexahydroindolizine

C17H29N — CID 66673098

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,5,6,7-hexahydroindolizine
SMILESC1=C2CCCN2CCC1.C1CCC2CCCC2C1
InChIInChI=1S/C9H16.C8H13N/c1-2-5-9-7-3-6-8(9)4-1;1-2-6-9-7-3-5-8(9)4-1/h8-9H,1-7H2;4H,1-3,5-7H2
InChIKeyGZGHLWSTQVCUGD-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.74
Rot. Bonds

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,5,6,7-hexahydroindolizine

2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,5,6,7-hexahydroindolizine (PubChem CID 66673098) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,5,6,7-hexahydroindolizine.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,5,6,7-hexahydroindolizine
PubChem CID66673098
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,5,6,7-hexahydroindolizine
SMILESC1=C2CCCN2CCC1.C1CCC2CCCC2C1
InChIInChI=1S/C9H16.C8H13N/c1-2-5-9-7-3-6-8(9)4-1;1-2-6-9-7-3-5-8(9)4-1/h8-9H,1-7H2;4H,1-3,5-7H2
InChIKeyGZGHLWSTQVCUGD-UHFFFAOYSA-N
XLogP4.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,5,6,7-hexahydroindolizine?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,5,6,7-hexahydroindolizine (CID 66673098) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,5,6,7-hexahydroindolizine.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,5,6,7-hexahydroindolizine?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,5,6,7-hexahydroindolizine is C1=C2CCCN2CCC1.C1CCC2CCCC2C1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,5,6,7-hexahydroindolizine?
The InChIKey is GZGHLWSTQVCUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16.C8H13N/c1-2-5-9-7-3-6-8(9)4-1;1-2-6-9-7-3-5-8(9)4-1/h8-9H,1-7H2;4H,1-3,5-7H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,5,6,7-hexahydroindolizine?
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,5,6,7-hexahydroindolizine has a molecular weight of 247.43 g/mol, XLogP of 4.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,5,6,7-hexahydroindolizine is sourced from PubChem (CID 66673098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).