2-[2-(4-chlorophenyl)ethyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide

C23H20ClN3O2 — CID 15996201

IUPAC2-[2-(4-chlorophenyl)ethyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide
SMILESO=C(NCc1cccnc1)C1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN3O2/c24-18-9-7-16(8-10-18)11-13-27-21(19-5-1-2-6-20(19)23(27)29)22(28)26-15-17-4-3-12-25-14-17/h1-10,12,14,21H,11,13,15H2,(H,26,28)
InChIKeyCWQXAUOHJMQZSQ-UHFFFAOYSA-N
MW405.89 g/mol
LogP3.79
Rot. Bonds6

About 2-[2-(4-chlorophenyl)ethyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide

2-[2-(4-chlorophenyl)ethyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide (PubChem CID 15996201) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide
PubChem CID15996201
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide
SMILESO=C(NCc1cccnc1)C1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN3O2/c24-18-9-7-16(8-10-18)11-13-27-21(19-5-1-2-6-20(19)23(27)29)22(28)26-15-17-4-3-12-25-14-17/h1-10,12,14,21H,11,13,15H2,(H,26,28)
InChIKeyCWQXAUOHJMQZSQ-UHFFFAOYSA-N
XLogP3.79
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-oxo-2-(2-pyridin-3-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544645
N-benzyl-3-oxo-2-(3-phenylpropyl)-1H-isoindole-1-carboxamide
CID 68851424
N-[(4-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide
CID 44543784
N-[(3-chlorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68772752
N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
CID 68775114
3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide
CID 44555196
3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544853
2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544854
3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one
CID 70328600
2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide
CID 10786515
2-[(4-chlorophenyl)-pyridin-4-ylmethyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68774108
N-[(3-chlorophenyl)methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 24967382

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide (CID 15996201) is 2-[2-(4-chlorophenyl)ethyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide is O=C(NCc1cccnc1)C1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide?
The InChIKey is CWQXAUOHJMQZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c24-18-9-7-16(8-10-18)11-13-27-21(19-5-1-2-6-20(19)23(27)29)22(28)26-15-17-4-3-12-25-14-17/h1-10,12,14,21H,11,13,15H2,(H,26,28).
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide?
2-[2-(4-chlorophenyl)ethyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide has a molecular weight of 405.89 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide is sourced from PubChem (CID 15996201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).