N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

C19H27ClF2N2O3 — CID 119285270

IUPACN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCCOc1cc(CNC(=O)C2CC3CCCCC3N2)ccc1OC(F)F.Cl
InChIInChI=1S/C19H26F2N2O3.ClH/c1-2-25-17-9-12(7-8-16(17)26-19(20)21)11-22-18(24)15-10-13-5-3-4-6-14(13)23-15;/h7-9,13-15,19,23H,2-6,10-11H2,1H3,(H,22,24);1H
InChIKeyYXAAGSXKFGRBJT-UHFFFAOYSA-N
MW404.89 g/mol
LogP3.65
Rot. Bonds7

About N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119285270) has the molecular formula C19H27ClF2N2O3 and a molecular weight of 404.89 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119285270
Molecular FormulaC19H27ClF2N2O3
Molecular Weight404.89 g/mol
Exact Mass404.17
IUPAC NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCCOc1cc(CNC(=O)C2CC3CCCCC3N2)ccc1OC(F)F.Cl
InChIInChI=1S/C19H26F2N2O3.ClH/c1-2-25-17-9-12(7-8-16(17)26-19(20)21)11-22-18(24)15-10-13-5-3-4-6-14(13)23-15;/h7-9,13-15,19,23H,2-6,10-11H2,1H3,(H,22,24);1H
InChIKeyYXAAGSXKFGRBJT-UHFFFAOYSA-N
XLogP3.65
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119284495
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119340940
N-[[2-(difluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119276984
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidine-3-carboxamide
CID 119285299
N-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119270124
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119886346
N-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119275113
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(methylamino)acetamide;hydrochloride
CID 119716002
N-[[3-(hydroxymethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103796363
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119836209
N-[3-(difluoromethoxy)-4-methylphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119325408
N-(3-chloro-4-ethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119285013

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119285270) is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is CCOc1cc(CNC(=O)C2CC3CCCCC3N2)ccc1OC(F)F.Cl.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is YXAAGSXKFGRBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N2O3.ClH/c1-2-25-17-9-12(7-8-16(17)26-19(20)21)11-22-18(24)15-10-13-5-3-4-6-14(13)23-15;/h7-9,13-15,19,23H,2-6,10-11H2,1H3,(H,22,24);1H.
What are the key properties of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 404.89 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119285270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).