N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

C19H26Cl2N2O3 — CID 119275760

IUPACN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCc1cc(Cl)c2c(c1)OCCO2)C1CC2CCCCC2N1
InChIInChI=1S/C19H25ClN2O3.ClH/c20-14-9-12(10-17-18(14)25-8-7-24-17)5-6-21-19(23)16-11-13-3-1-2-4-15(13)22-16;/h9-10,13,15-16,22H,1-8,11H2,(H,21,23);1H
InChIKeyJORXDTOFQUAICG-UHFFFAOYSA-N
MW401.33 g/mol
LogP3.11
Rot. Bonds4

About N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119275760) has the molecular formula C19H26Cl2N2O3 and a molecular weight of 401.33 g/mol. Its IUPAC name is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119275760
Molecular FormulaC19H26Cl2N2O3
Molecular Weight401.33 g/mol
Exact Mass400.13
IUPAC NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCc1cc(Cl)c2c(c1)OCCO2)C1CC2CCCCC2N1
InChIInChI=1S/C19H25ClN2O3.ClH/c20-14-9-12(10-17-18(14)25-8-7-24-17)5-6-21-19(23)16-11-13-3-1-2-4-15(13)22-16;/h9-10,13,15-16,22H,1-8,11H2,(H,21,23);1H
InChIKeyJORXDTOFQUAICG-UHFFFAOYSA-N
XLogP3.11
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S,4R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 125151147
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974635
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]oxane-4-carboxamide
CID 51284088
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopentylacetamide
CID 24630297
trans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131473
N-[2-(4-hydroxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 61238736
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(cyclobutylmethyl)guanidine
CID 111038222
N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119331909
(2S,5R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide
CID 99810082
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide
CID 98318397
N-[2-(1-benzofuran-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119332487
(3aR,7aS)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 167943199

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119275760) is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is Cl.O=C(NCCc1cc(Cl)c2c(c1)OCCO2)C1CC2CCCCC2N1.
What is the InChIKey of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is JORXDTOFQUAICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O3.ClH/c20-14-9-12(10-17-18(14)25-8-7-24-17)5-6-21-19(23)16-11-13-3-1-2-4-15(13)22-16;/h9-10,13,15-16,22H,1-8,11H2,(H,21,23);1H.
What are the key properties of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 401.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119275760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).