N-[1-(3-pyrazol-1-ylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

C20H27ClN4O — CID 119326566

IUPACN-[1-(3-pyrazol-1-ylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCC(NC(=O)C1CC2CCCCC2N1)c1cccc(-n2cccn2)c1.Cl
InChIInChI=1S/C20H26N4O.ClH/c1-14(15-7-4-8-17(12-15)24-11-5-10-21-24)22-20(25)19-13-16-6-2-3-9-18(16)23-19;/h4-5,7-8,10-12,14,16,18-19,23H,2-3,6,9,13H2,1H3,(H,22,25);1H
InChIKeyFNRYRDVJJFTNIS-UHFFFAOYSA-N
MW374.92 g/mol
LogP3.39
Rot. Bonds4

About N-[1-(3-pyrazol-1-ylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

N-[1-(3-pyrazol-1-ylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119326566) has the molecular formula C20H27ClN4O and a molecular weight of 374.92 g/mol. Its IUPAC name is N-[1-(3-pyrazol-1-ylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(3-pyrazol-1-ylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119326566
Molecular FormulaC20H27ClN4O
Molecular Weight374.92 g/mol
Exact Mass374.19
IUPAC NameN-[1-(3-pyrazol-1-ylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCC(NC(=O)C1CC2CCCCC2N1)c1cccc(-n2cccn2)c1.Cl
InChIInChI=1S/C20H26N4O.ClH/c1-14(15-7-4-8-17(12-15)24-11-5-10-21-24)22-20(25)19-13-16-6-2-3-9-18(16)23-19;/h4-5,7-8,10-12,14,16,18-19,23H,2-3,6,9,13H2,1H3,(H,22,25);1H
InChIKeyFNRYRDVJJFTNIS-UHFFFAOYSA-N
XLogP3.39
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.92
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119307536
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 81370211
(2S,4S)-2-methyl-N-[1-(3-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide
CID 120633546
3-amino-N-[1-(3-pyrazol-1-ylphenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119788707
N-[1-[3-(methylsulfamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119316345
cis-(1R,2S)-2-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119060
N-[1-(2,6-difluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119285511
N-[1-(3-pyrazol-1-ylphenyl)ethyl]acetamide
CID 175743985
(1R,2R,3R,4R)-3-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124865201
N-[(4-pyrazol-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119290424
N-[1-(4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119280185
(2S,5R)-5-(aminomethyl)-N-[1-(3-pyrazol-1-ylphenyl)ethyl]oxolane-2-carboxamide
CID 120793588

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-pyrazol-1-ylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[1-(3-pyrazol-1-ylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119326566) is N-[1-(3-pyrazol-1-ylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-(3-pyrazol-1-ylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[1-(3-pyrazol-1-ylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is CC(NC(=O)C1CC2CCCCC2N1)c1cccc(-n2cccn2)c1.Cl.
What is the InChIKey of N-[1-(3-pyrazol-1-ylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is FNRYRDVJJFTNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O.ClH/c1-14(15-7-4-8-17(12-15)24-11-5-10-21-24)22-20(25)19-13-16-6-2-3-9-18(16)23-19;/h4-5,7-8,10-12,14,16,18-19,23H,2-3,6,9,13H2,1H3,(H,22,25);1H.
What are the key properties of N-[1-(3-pyrazol-1-ylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[1-(3-pyrazol-1-ylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 374.92 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-pyrazol-1-ylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119326566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).