N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C17H20FN5O — CID 119293733

IUPACN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)c(F)c1)C1CC2CCCCC2N1
InChIInChI=1S/C17H20FN5O/c18-13-8-12(5-6-16(13)23-10-19-9-20-23)21-17(24)15-7-11-3-1-2-4-14(11)22-15/h5-6,8-11,14-15,22H,1-4,7H2,(H,21,24)
InChIKeyOFYGBIQNYJBSIM-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.27
Rot. Bonds3

About N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119293733) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119293733
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)c(F)c1)C1CC2CCCCC2N1
InChIInChI=1S/C17H20FN5O/c18-13-8-12(5-6-16(13)23-10-19-9-20-23)21-17(24)15-7-11-3-1-2-4-14(11)22-15/h5-6,8-11,14-15,22H,1-4,7H2,(H,21,24)
InChIKeyOFYGBIQNYJBSIM-UHFFFAOYSA-N
XLogP2.27
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 60945171
(2S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 61165185
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiomorpholine-3-carboxamide
CID 82898041
N-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43103078
N-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 114839778
(2S,3aS,7aS)-N-[3-(dimethylcarbamoyl)-4-fluorophenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 124684537
N-(3-fluoro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 107595057
N-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119310674
1-butanoyl-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]piperidine-4-carboxamide
CID 86834222
cis-(1S,2R)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 97314027
N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119331430
(3S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95163305

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119293733) is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is O=C(Nc1ccc(-n2cncn2)c(F)c1)C1CC2CCCCC2N1.
What is the InChIKey of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is OFYGBIQNYJBSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O/c18-13-8-12(5-6-16(13)23-10-19-9-20-23)21-17(24)15-7-11-3-1-2-4-14(11)22-15/h5-6,8-11,14-15,22H,1-4,7H2,(H,21,24).
What are the key properties of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 329.38 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119293733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).