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

C22H28ClN3O2 — CID 119303151

IUPACN-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1ccc(Cn2ccccc2=O)cc1)C1CC2CCCCC2N1
InChIInChI=1S/C22H27N3O2.ClH/c26-21-7-3-4-12-25(21)15-17-10-8-16(9-11-17)14-23-22(27)20-13-18-5-1-2-6-19(18)24-20;/h3-4,7-12,18-20,24H,1-2,5-6,13-15H2,(H,23,27);1H
InChIKeyYSHOTOZEJJSZDB-UHFFFAOYSA-N
MW401.94 g/mol
LogP2.86
Rot. Bonds5

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

N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119303151) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119303151
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC NameN-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1ccc(Cn2ccccc2=O)cc1)C1CC2CCCCC2N1
InChIInChI=1S/C22H27N3O2.ClH/c26-21-7-3-4-12-25(21)15-17-10-8-16(9-11-17)14-23-22(27)20-13-18-5-1-2-6-19(18)24-20;/h3-4,7-12,18-20,24H,1-2,5-6,13-15H2,(H,23,27);1H
InChIKeyYSHOTOZEJJSZDB-UHFFFAOYSA-N
XLogP2.86
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119836209
N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119291279
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119876083
N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]piperidine-2-carboxamide;hydrochloride
CID 119303149
N-[(4-pyrazol-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119290424
N-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119270124
N-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119275113
N-[(3-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43515239
N-[(1-benzylpiperidin-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119864183
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119295965
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119283772
N-[(2-bromophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119280612

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119303151) is N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is Cl.O=C(NCc1ccc(Cn2ccccc2=O)cc1)C1CC2CCCCC2N1.
What is the InChIKey of N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is YSHOTOZEJJSZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2.ClH/c26-21-7-3-4-12-25(21)15-17-10-8-16(9-11-17)14-23-22(27)20-13-18-5-1-2-6-19(18)24-20;/h3-4,7-12,18-20,24H,1-2,5-6,13-15H2,(H,23,27);1H.
What are the key properties of N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 401.94 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119303151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).