N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride

C19H30Cl3N3O2 — CID 119862039

IUPACN-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
SMILESCN(C)CCOc1ccc(NC(=O)C2CC3CCCCC3N2)cc1Cl.Cl.Cl
InChIInChI=1S/C19H28ClN3O2.2ClH/c1-23(2)9-10-25-18-8-7-14(12-15(18)20)21-19(24)17-11-13-5-3-4-6-16(13)22-17;;/h7-8,12-13,16-17,22H,3-6,9-11H2,1-2H3,(H,21,24);2*1H
InChIKeyQWSRBHJWNFCOHW-UHFFFAOYSA-N
MW438.83 g/mol
LogP3.98
Rot. Bonds6

About N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride

N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride (PubChem CID 119862039) has the molecular formula C19H30Cl3N3O2 and a molecular weight of 438.83 g/mol. Its IUPAC name is N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
PubChem CID119862039
Molecular FormulaC19H30Cl3N3O2
Molecular Weight438.83 g/mol
Exact Mass437.14
IUPAC NameN-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
SMILESCN(C)CCOc1ccc(NC(=O)C2CC3CCCCC3N2)cc1Cl.Cl.Cl
InChIInChI=1S/C19H28ClN3O2.2ClH/c1-23(2)9-10-25-18-8-7-14(12-15(18)20)21-19(24)17-11-13-5-3-4-6-16(13)22-17;;/h7-8,12-13,16-17,22H,3-6,9-11H2,1-2H3,(H,21,24);2*1H
InChIKeyQWSRBHJWNFCOHW-UHFFFAOYSA-N
XLogP3.98
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.83
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-ethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119285013
N-(3-chloro-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119263900
(2S)-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]pyrrolidine-2-carboxamide
CID 122081630
N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119289352
N-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43103078
N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119885308
N-(3-acetamido-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119278933
N-[3-chloro-4-(propylcarbamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119302844
N-(4-bromo-3-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119290156
N-(3-propoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119284767
N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119319693
N-(4-carbamoyl-3-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119318631

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The IUPAC name of N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride (CID 119862039) is N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride is CN(C)CCOc1ccc(NC(=O)C2CC3CCCCC3N2)cc1Cl.Cl.Cl.
What is the InChIKey of N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The InChIKey is QWSRBHJWNFCOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2.2ClH/c1-23(2)9-10-25-18-8-7-14(12-15(18)20)21-19(24)17-11-13-5-3-4-6-16(13)22-17;;/h7-8,12-13,16-17,22H,3-6,9-11H2,1-2H3,(H,21,24);2*1H.
What are the key properties of N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride has a molecular weight of 438.83 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119862039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).