N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

C18H25ClN2O3 — CID 119266199

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCC1COc2ccccc2O1)C1CC2CCCCC2N1
InChIInChI=1S/C18H24N2O3.ClH/c21-18(15-9-12-5-1-2-6-14(12)20-15)19-10-13-11-22-16-7-3-4-8-17(16)23-13;/h3-4,7-8,12-15,20H,1-2,5-6,9-11H2,(H,19,21);1H
InChIKeyNOMDIYBWVOCITH-UHFFFAOYSA-N
MW352.86 g/mol
LogP2.29
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119266199) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119266199
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCC1COc2ccccc2O1)C1CC2CCCCC2N1
InChIInChI=1S/C18H24N2O3.ClH/c21-18(15-9-12-5-1-2-6-14(12)20-15)19-10-13-11-22-16-7-3-4-8-17(16)23-13;/h3-4,7-8,12-15,20H,1-2,5-6,9-11H2,(H,19,21);1H
InChIKeyNOMDIYBWVOCITH-UHFFFAOYSA-N
XLogP2.29
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-2-carboxamide;hydrochloride
CID 119679860
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CID 119266213
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-3-carboxamide
CID 61249148
1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 5057406
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide
CID 16582894
(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxolane-2-carboxamide;hydrochloride
CID 120783535
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-9H-fluorene-9-carboxamide
CID 2457171
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
N-(2-anilino-2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119297524
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-(2-methylcyclohexyl)oxamide
CID 108525087
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
N-[2-[benzyl(methyl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119287085

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119266199) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is Cl.O=C(NCC1COc2ccccc2O1)C1CC2CCCCC2N1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is NOMDIYBWVOCITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3.ClH/c21-18(15-9-12-5-1-2-6-14(12)20-15)19-10-13-11-22-16-7-3-4-8-17(16)23-13;/h3-4,7-8,12-15,20H,1-2,5-6,9-11H2,(H,19,21);1H.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 352.86 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119266199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).