2-(azocan-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

C16H30N2 — CID 43211928

IUPAC2-(azocan-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESC1CCCN(CC2CC3CCCCC3N2)CCC1
InChIInChI=1S/C16H30N2/c1-2-6-10-18(11-7-3-1)13-15-12-14-8-4-5-9-16(14)17-15/h14-17H,1-13H2
InChIKeyRGJQRXKDLHBJKK-UHFFFAOYSA-N
MW250.43 g/mol
LogP3.17
Rot. Bonds2

About 2-(azocan-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

2-(azocan-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (PubChem CID 43211928) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 2-(azocan-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.

Molecular Properties

Compound Name2-(azocan-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
PubChem CID43211928
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name2-(azocan-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESC1CCCN(CC2CC3CCCCC3N2)CCC1
InChIInChI=1S/C16H30N2/c1-2-6-10-18(11-7-3-1)13-15-12-14-8-4-5-9-16(14)17-15/h14-17H,1-13H2
InChIKeyRGJQRXKDLHBJKK-UHFFFAOYSA-N
XLogP3.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(piperidin-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 43199753
2-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 66470223
[(2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]methanol
CID 11073520
[(2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]methanamine
CID 55289373
1-(aziridin-2-ylmethyl)piperidine
CID 21193250
(4S)-4-(piperidin-1-ylmethyl)azetidine-2-carbaldehyde
CID 174564287
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930206
2-[(3-ethylpiperidin-1-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 66468808
3,21-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosane
CID 59063341
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
1-[[(1R,2R)-2-(piperidin-1-ylmethyl)cyclohexyl]methyl]piperidine
CID 22812101
2-azatricyclo[7.3.0.03,7]dodecane
CID 14195049

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The IUPAC name of 2-(azocan-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (CID 43211928) is 2-(azocan-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.
What is the SMILES notation for 2-(azocan-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The canonical SMILES for 2-(azocan-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is C1CCCN(CC2CC3CCCCC3N2)CCC1.
What is the InChIKey of 2-(azocan-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The InChIKey is RGJQRXKDLHBJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2/c1-2-6-10-18(11-7-3-1)13-15-12-14-8-4-5-9-16(14)17-15/h14-17H,1-13H2.
What are the key properties of 2-(azocan-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
2-(azocan-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole has a molecular weight of 250.43 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is sourced from PubChem (CID 43211928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).