2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone

C16H28N2O2 — CID 116634534

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(C1CC2CCCCC2N1)N1CCCCCC1CO
InChIInChI=1S/C16H28N2O2/c19-11-13-7-2-1-5-9-18(13)16(20)15-10-12-6-3-4-8-14(12)17-15/h12-15,17,19H,1-11H2
InChIKeyQZIDUWZUCGPYKJ-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.67
Rot. Bonds2

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 116634534) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID116634534
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(C1CC2CCCCC2N1)N1CCCCCC1CO
InChIInChI=1S/C16H28N2O2/c19-11-13-7-2-1-5-9-18(13)16(20)15-10-12-6-3-4-8-14(12)17-15/h12-15,17,19H,1-11H2
InChIKeyQZIDUWZUCGPYKJ-UHFFFAOYSA-N
XLogP1.67
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.67
H-Bond Donors ≤ 52
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
azepan-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116634620
cyclopentyl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636172
azepan-2-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107217930
cyclopentyl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030199
5-[2-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 43572839
(2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile
CID 87958450
4-[2-(hydroxymethyl)azepane-1-carbonyl]-1,3-thiazolidin-2-one
CID 116636142
(4-ethylpiperidin-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 114429600
[2-(hydroxymethyl)pyrrolidin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 104913741
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 83227103
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)morpholin-4-yl]methanone;hydrochloride
CID 119322362

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone (CID 116634534) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone is O=C(C1CC2CCCCC2N1)N1CCCCCC1CO.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is QZIDUWZUCGPYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c19-11-13-7-2-1-5-9-18(13)16(20)15-10-12-6-3-4-8-14(12)17-15/h12-15,17,19H,1-11H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 280.41 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 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-[2-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116634534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).