N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride

C21H26Cl2FN3O2 — CID 119870344

IUPACN-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCc1ccc(Oc2cccc(F)c2)nc1)C1CC2CCCCC2N1
InChIInChI=1S/C21H24FN3O2.2ClH/c22-16-5-3-6-17(11-16)27-20-9-8-14(12-23-20)13-24-21(26)19-10-15-4-1-2-7-18(15)25-19;;/h3,5-6,8-9,11-12,15,18-19,25H,1-2,4,7,10,13H2,(H,24,26);2*1H
InChIKeyQUIZWXNQYICKNW-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.39
Rot. Bonds5

About N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride

N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride (PubChem CID 119870344) has the molecular formula C21H26Cl2FN3O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
PubChem CID119870344
Molecular FormulaC21H26Cl2FN3O2
Molecular Weight442.36 g/mol
Exact Mass441.14
IUPAC NameN-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCc1ccc(Oc2cccc(F)c2)nc1)C1CC2CCCCC2N1
InChIInChI=1S/C21H24FN3O2.2ClH/c22-16-5-3-6-17(11-16)27-20-9-8-14(12-23-20)13-24-21(26)19-10-15-4-1-2-7-18(15)25-19;;/h3,5-6,8-9,11-12,15,18-19,25H,1-2,4,7,10,13H2,(H,24,26);2*1H
InChIKeyQUIZWXNQYICKNW-UHFFFAOYSA-N
XLogP4.39
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride with MolForge

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Related Compounds

N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119870347
N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide
CID 119870373
N-[(3-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119284495
N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboxamide
CID 60610905
methyl 2-[3-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride
CID 119325626
N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119847897
N-[6-(3-carbamoylphenoxy)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119872975
3-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]butanamide;dihydrochloride
CID 119870364
1-[2-[[6-(3-fluorophenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549762
N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119839468
N-[[3-(hydroxymethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103796363
2-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120799429

Frequently Asked Questions

What is the IUPAC name of N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The IUPAC name of N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride (CID 119870344) is N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride is Cl.Cl.O=C(NCc1ccc(Oc2cccc(F)c2)nc1)C1CC2CCCCC2N1.
What is the InChIKey of N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The InChIKey is QUIZWXNQYICKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2.2ClH/c22-16-5-3-6-17(11-16)27-20-9-8-14(12-23-20)13-24-21(26)19-10-15-4-1-2-7-18(15)25-19;;/h3,5-6,8-9,11-12,15,18-19,25H,1-2,4,7,10,13H2,(H,24,26);2*1H.
What are the key properties of N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride has a molecular weight of 442.36 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119870344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).