N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C19H28FN3O — CID 119886346

IUPACN-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCN(C)Cc1cc(CNC(=O)C2CC3CCCCC3N2)ccc1F
InChIInChI=1S/C19H28FN3O/c1-23(2)12-15-9-13(7-8-16(15)20)11-21-19(24)18-10-14-5-3-4-6-17(14)22-18/h7-9,14,17-18,22H,3-6,10-12H2,1-2H3,(H,21,24)
InChIKeyIMSCMPZZOUICHF-UHFFFAOYSA-N
MW333.45 g/mol
LogP2.42
Rot. Bonds5

About N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119886346) has the molecular formula C19H28FN3O and a molecular weight of 333.45 g/mol. Its IUPAC name is N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119886346
Molecular FormulaC19H28FN3O
Molecular Weight333.45 g/mol
Exact Mass333.22
IUPAC NameN-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCN(C)Cc1cc(CNC(=O)C2CC3CCCCC3N2)ccc1F
InChIInChI=1S/C19H28FN3O/c1-23(2)12-15-9-13(7-8-16(15)20)11-21-19(24)18-10-14-5-3-4-6-17(14)22-18/h7-9,14,17-18,22H,3-6,10-12H2,1-2H3,(H,21,24)
InChIKeyIMSCMPZZOUICHF-UHFFFAOYSA-N
XLogP2.42
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[(3-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43515239
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119295965
N-[[3-(hydroxymethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103796363
N-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119275113
N-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119270124
N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119845603
N-[(3-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119284495
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119285270
3-amino-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119886335
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3,4-difluorophenyl)ethanone
CID 116549334
N-[(4-methyl-2-methylsulfanylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119339618
(2S,3aS,7aS)-N-[3-(dimethylcarbamoyl)-4-fluorophenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 124684537

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119886346) is N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CN(C)Cc1cc(CNC(=O)C2CC3CCCCC3N2)ccc1F.
What is the InChIKey of N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is IMSCMPZZOUICHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O/c1-23(2)12-15-9-13(7-8-16(15)20)11-21-19(24)18-10-14-5-3-4-6-17(14)22-18/h7-9,14,17-18,22H,3-6,10-12H2,1-2H3,(H,21,24).
What are the key properties of N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 333.45 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119886346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).