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

C17H22Cl2F2N2O2 — CID 119340940

IUPACN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1cc(Cl)ccc1OC(F)F)C1CC2CCCCC2N1
InChIInChI=1S/C17H21ClF2N2O2.ClH/c18-12-5-6-15(24-17(19)20)11(7-12)9-21-16(23)14-8-10-3-1-2-4-13(10)22-14;/h5-7,10,13-14,17,22H,1-4,8-9H2,(H,21,23);1H
InChIKeyYZTKVXGOVWCXPV-UHFFFAOYSA-N
MW395.28 g/mol
LogP3.90
Rot. Bonds5

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

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119340940) has the molecular formula C17H22Cl2F2N2O2 and a molecular weight of 395.28 g/mol. Its IUPAC name is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119340940
Molecular FormulaC17H22Cl2F2N2O2
Molecular Weight395.28 g/mol
Exact Mass394.10
IUPAC NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1cc(Cl)ccc1OC(F)F)C1CC2CCCCC2N1
InChIInChI=1S/C17H21ClF2N2O2.ClH/c18-12-5-6-15(24-17(19)20)11(7-12)9-21-16(23)14-8-10-3-1-2-4-13(10)22-14;/h5-7,10,13-14,17,22H,1-4,8-9H2,(H,21,23);1H
InChIKeyYZTKVXGOVWCXPV-UHFFFAOYSA-N
XLogP3.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(difluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119276984
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 71985278
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119285270
9-amino-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120991503
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119813987
N-[(2,5-dimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119278469
N-[(2,4,5-trimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119271840
N-[(3-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43515239
N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119275603
N-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24708482
N-[(4-methyl-2-methylsulfanylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119339618
N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119275604

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119340940) is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is Cl.O=C(NCc1cc(Cl)ccc1OC(F)F)C1CC2CCCCC2N1.
What is the InChIKey of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is YZTKVXGOVWCXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF2N2O2.ClH/c18-12-5-6-15(24-17(19)20)11(7-12)9-21-16(23)14-8-10-3-1-2-4-13(10)22-14;/h5-7,10,13-14,17,22H,1-4,8-9H2,(H,21,23);1H.
What are the key properties of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 395.28 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119340940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).