5-(2-bromo-4-pyridinyl)-1-[2-(2-chlorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile

C22H15BrClN3O — CID 150444694

IUPAC5-(2-bromo-4-pyridinyl)-1-[2-(2-chlorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Br)c2)cc2c1N(C(=O)Cc1ccccc1Cl)CC2
InChIInChI=1S/C22H15BrClN3O/c23-20-11-14(5-7-26-20)17-9-16-6-8-27(22(16)18(10-17)13-25)21(28)12-15-3-1-2-4-19(15)24/h1-5,7,9-11H,6,8,12H2
InChIKeyHMMZYQCTCQLKOO-UHFFFAOYSA-N
MW452.74 g/mol
LogP5.17
Rot. Bonds3

About 5-(2-bromo-4-pyridinyl)-1-[2-(2-chlorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile

5-(2-bromo-4-pyridinyl)-1-[2-(2-chlorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile (PubChem CID 150444694) has the molecular formula C22H15BrClN3O and a molecular weight of 452.74 g/mol. Its IUPAC name is 5-(2-bromo-4-pyridinyl)-1-[2-(2-chlorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-(2-bromo-4-pyridinyl)-1-[2-(2-chlorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
PubChem CID150444694
Molecular FormulaC22H15BrClN3O
Molecular Weight452.74 g/mol
Exact Mass451.01
IUPAC Name5-(2-bromo-4-pyridinyl)-1-[2-(2-chlorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Br)c2)cc2c1N(C(=O)Cc1ccccc1Cl)CC2
InChIInChI=1S/C22H15BrClN3O/c23-20-11-14(5-7-26-20)17-9-16-6-8-27(22(16)18(10-17)13-25)21(28)12-15-3-1-2-4-19(15)24/h1-5,7,9-11H,6,8,12H2
InChIKeyHMMZYQCTCQLKOO-UHFFFAOYSA-N
XLogP5.17
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.74
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile
CID 130204755
1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile;1-[2-(2-chlorophenyl)acetyl]-5-pyridin-4-yl-2,3-dihydroindole-7-carbonitrile
CID 145344002
(1E)-1-[1-[1-[2-(2-chlorophenyl)acetyl]-7-cyano-2,3-dihydroindol-5-yl]ethylidene]-2-(2-cyano-4-pyridinyl)guanidine
CID 130204740
5-[2-(3-cyanoanilino)pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
CID 130204078
4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluorobenzamide
CID 130204524
1-[2-(2-fluorophenyl)acetyl]-5-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
CID 130204642
(Z)-3-(cyanoamino)-N'-[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]prop-2-enimidamide
CID 145343896
N-[4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
CID 175097377
2-(2-chlorophenyl)-1-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]ethanone
CID 138514289
2-(2-chlorophenyl)-1-[7-methoxy-5-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2,3-dihydroindol-1-yl]ethanone
CID 130204351
tert-butyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 150712144
(1E)-1-[1-[1-[2-(2-chloro-3-pyridinyl)acetyl]-7-cyano-2,3-dihydroindol-5-yl]propylidene]-2-methyl-3-(oxetan-3-yl)guanidine;ethane
CID 145343966

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-pyridinyl)-1-[2-(2-chlorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile?
The IUPAC name of 5-(2-bromo-4-pyridinyl)-1-[2-(2-chlorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile (CID 150444694) is 5-(2-bromo-4-pyridinyl)-1-[2-(2-chlorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-(2-bromo-4-pyridinyl)-1-[2-(2-chlorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-(2-bromo-4-pyridinyl)-1-[2-(2-chlorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile is N#Cc1cc(-c2ccnc(Br)c2)cc2c1N(C(=O)Cc1ccccc1Cl)CC2.
What is the InChIKey of 5-(2-bromo-4-pyridinyl)-1-[2-(2-chlorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile?
The InChIKey is HMMZYQCTCQLKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClN3O/c23-20-11-14(5-7-26-20)17-9-16-6-8-27(22(16)18(10-17)13-25)21(28)12-15-3-1-2-4-19(15)24/h1-5,7,9-11H,6,8,12H2.
What are the key properties of 5-(2-bromo-4-pyridinyl)-1-[2-(2-chlorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile?
5-(2-bromo-4-pyridinyl)-1-[2-(2-chlorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile has a molecular weight of 452.74 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-pyridinyl)-1-[2-(2-chlorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 150444694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).