2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(1,4-oxazepan-4-yl)methanone;hydrochloride

C14H25ClN2O2 — CID 119295492

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(1,4-oxazepan-4-yl)methanone;hydrochloride
SMILESCl.O=C(C1CC2CCCCC2N1)N1CCCOCC1
InChIInChI=1S/C14H24N2O2.ClH/c17-14(16-6-3-8-18-9-7-16)13-10-11-4-1-2-5-12(11)15-13;/h11-13,15H,1-10H2;1H
InChIKeyGUTLOTXOVRLDFV-UHFFFAOYSA-N
MW288.82 g/mol
LogP1.58
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(1,4-oxazepan-4-yl)methanone;hydrochloride

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(1,4-oxazepan-4-yl)methanone;hydrochloride (PubChem CID 119295492) has the molecular formula C14H25ClN2O2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(1,4-oxazepan-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(1,4-oxazepan-4-yl)methanone;hydrochloride
PubChem CID119295492
Molecular FormulaC14H25ClN2O2
Molecular Weight288.82 g/mol
Exact Mass288.16
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(1,4-oxazepan-4-yl)methanone;hydrochloride
SMILESCl.O=C(C1CC2CCCCC2N1)N1CCCOCC1
InChIInChI=1S/C14H24N2O2.ClH/c17-14(16-6-3-8-18-9-7-16)13-10-11-4-1-2-5-12(11)15-13;/h11-13,15H,1-10H2;1H
InChIKeyGUTLOTXOVRLDFV-UHFFFAOYSA-N
XLogP1.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)morpholin-4-yl]methanone;hydrochloride
CID 119322362
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-cyclopentyloxypiperidin-1-yl)methanone;hydrochloride
CID 119312935
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-methyl-1,4-diazepan-1-yl)methanone
CID 43209381
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81103703
1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 119285150
1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride
CID 119281890
N-[[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)morpholin-2-yl]methyl]acetamide;hydrochloride
CID 119326650
[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone
CID 99849500
[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone
CID 99849497
1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone;hydrochloride
CID 119335036
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
CID 119867026

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(1,4-oxazepan-4-yl)methanone;hydrochloride?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(1,4-oxazepan-4-yl)methanone;hydrochloride (CID 119295492) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(1,4-oxazepan-4-yl)methanone;hydrochloride.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(1,4-oxazepan-4-yl)methanone;hydrochloride?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(1,4-oxazepan-4-yl)methanone;hydrochloride is Cl.O=C(C1CC2CCCCC2N1)N1CCCOCC1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(1,4-oxazepan-4-yl)methanone;hydrochloride?
The InChIKey is GUTLOTXOVRLDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2.ClH/c17-14(16-6-3-8-18-9-7-16)13-10-11-4-1-2-5-12(11)15-13;/h11-13,15H,1-10H2;1H.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(1,4-oxazepan-4-yl)methanone;hydrochloride?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(1,4-oxazepan-4-yl)methanone;hydrochloride has a molecular weight of 288.82 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(1,4-oxazepan-4-yl)methanone;hydrochloride is sourced from PubChem (CID 119295492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).