N-[[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)morpholin-2-yl]methyl]acetamide;hydrochloride

C16H28ClN3O3 — CID 119326650

IUPACN-[[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)morpholin-2-yl]methyl]acetamide;hydrochloride
SMILESCC(=O)NCC1CN(C(=O)C2CC3CCCCC3N2)CCO1.Cl
InChIInChI=1S/C16H27N3O3.ClH/c1-11(20)17-9-13-10-19(6-7-22-13)16(21)15-8-12-4-2-3-5-14(12)18-15;/h12-15,18H,2-10H2,1H3,(H,17,20);1H
InChIKeyLEMMCLPYPRJGQQ-UHFFFAOYSA-N
MW345.87 g/mol
LogP0.69
Rot. Bonds3

About N-[[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)morpholin-2-yl]methyl]acetamide;hydrochloride

N-[[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)morpholin-2-yl]methyl]acetamide;hydrochloride (PubChem CID 119326650) has the molecular formula C16H28ClN3O3 and a molecular weight of 345.87 g/mol. Its IUPAC name is N-[[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)morpholin-2-yl]methyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)morpholin-2-yl]methyl]acetamide;hydrochloride
PubChem CID119326650
Molecular FormulaC16H28ClN3O3
Molecular Weight345.87 g/mol
Exact Mass345.18
IUPAC NameN-[[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)morpholin-2-yl]methyl]acetamide;hydrochloride
SMILESCC(=O)NCC1CN(C(=O)C2CC3CCCCC3N2)CCO1.Cl
InChIInChI=1S/C16H27N3O3.ClH/c1-11(20)17-9-13-10-19(6-7-22-13)16(21)15-8-12-4-2-3-5-14(12)18-15;/h12-15,18H,2-10H2,1H3,(H,17,20);1H
InChIKeyLEMMCLPYPRJGQQ-UHFFFAOYSA-N
XLogP0.69
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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(1,4-oxazepan-4-yl)methanone;hydrochloride
CID 119295492
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3-ethylpiperidin-1-yl)methanone
CID 43584539
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone;dihydrochloride
CID 119897730
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119843254
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
N-[[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]morpholin-2-yl]methyl]acetamide
CID 120933214
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
N-[[(2S)-4-methylmorpholin-2-yl]methyl]acetamide
CID 170608678
N-[(4-methylmorpholin-2-yl)methyl]acetamide
CID 69087754
1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride
CID 119310819
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119890120

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)morpholin-2-yl]methyl]acetamide;hydrochloride?
The IUPAC name of N-[[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)morpholin-2-yl]methyl]acetamide;hydrochloride (CID 119326650) is N-[[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)morpholin-2-yl]methyl]acetamide;hydrochloride.
What is the SMILES notation for N-[[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)morpholin-2-yl]methyl]acetamide;hydrochloride?
The canonical SMILES for N-[[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)morpholin-2-yl]methyl]acetamide;hydrochloride is CC(=O)NCC1CN(C(=O)C2CC3CCCCC3N2)CCO1.Cl.
What is the InChIKey of N-[[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)morpholin-2-yl]methyl]acetamide;hydrochloride?
The InChIKey is LEMMCLPYPRJGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3.ClH/c1-11(20)17-9-13-10-19(6-7-22-13)16(21)15-8-12-4-2-3-5-14(12)18-15;/h12-15,18H,2-10H2,1H3,(H,17,20);1H.
What are the key properties of N-[[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)morpholin-2-yl]methyl]acetamide;hydrochloride?
N-[[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)morpholin-2-yl]methyl]acetamide;hydrochloride has a molecular weight of 345.87 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)morpholin-2-yl]methyl]acetamide;hydrochloride is sourced from PubChem (CID 119326650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).