3-(3-acetylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one

C21H16ClN3O2 — CID 20866671

IUPAC3-(3-acetylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one
SMILESCC(=O)c1cccc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)c1
InChIInChI=1S/C21H16ClN3O2/c1-13(26)14-5-4-6-16(11-14)24-20-17-7-2-3-8-18(17)21(27)25(20)19-10-9-15(22)12-23-19/h2-12,20,24H,1H3
InChIKeyKXCSCFAAGFIOCL-UHFFFAOYSA-N
MW377.83 g/mol
LogP4.71
Rot. Bonds4

About 3-(3-acetylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one

3-(3-acetylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one (PubChem CID 20866671) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is 3-(3-acetylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(3-acetylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one
PubChem CID20866671
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name3-(3-acetylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one
SMILESCC(=O)c1cccc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)c1
InChIInChI=1S/C21H16ClN3O2/c1-13(26)14-5-4-6-16(11-14)24-20-17-7-2-3-8-18(17)21(27)25(20)19-10-9-15(22)12-23-19/h2-12,20,24H,1H3
InChIKeyKXCSCFAAGFIOCL-UHFFFAOYSA-N
XLogP4.71
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chloro-2-pyridinyl)-3-(2-ethylanilino)-3H-isoindol-1-one
CID 20866677
3-(3-acetylanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one
CID 20854822
3-anilino-2-(4-chlorophenyl)-3H-isoindol-1-one
CID 20867124
1-[3-[(3-amino-5-chloro-2-pyridinyl)amino]phenyl]ethanone
CID 82059562
3-[[(1S)-2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 93102193
3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 3944177
2-(4-chlorophenyl)-3-(4-fluoroanilino)-3H-isoindol-1-one
CID 20867126
3-acetamido-N-(5-chloro-2-pyridinyl)benzamide
CID 13177093
3-(2,4-dimethoxyanilino)-2-pyridin-2-yl-3H-isoindol-1-one
CID 20854992
3-[3-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 4315715
3-(3,4-dimethylanilino)-2-pyridin-3-yl-3H-isoindol-1-one
CID 20855040
N-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 2787122

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one?
The IUPAC name of 3-(3-acetylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one (CID 20866671) is 3-(3-acetylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(3-acetylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(3-acetylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one is CC(=O)c1cccc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)c1.
What is the InChIKey of 3-(3-acetylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one?
The InChIKey is KXCSCFAAGFIOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c1-13(26)14-5-4-6-16(11-14)24-20-17-7-2-3-8-18(17)21(27)25(20)19-10-9-15(22)12-23-19/h2-12,20,24H,1H3.
What are the key properties of 3-(3-acetylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one?
3-(3-acetylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one has a molecular weight of 377.83 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 20866671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).