3-[[4-(2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile

C20H15N5O — CID 109314533

IUPAC3-[[4-(2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nccc(C(=O)N3CCc4ccccc43)n2)c1
InChIInChI=1S/C20H15N5O/c21-13-14-4-3-6-16(12-14)23-20-22-10-8-17(24-20)19(26)25-11-9-15-5-1-2-7-18(15)25/h1-8,10,12H,9,11H2,(H,22,23,24)
InChIKeyWHGUSPWWABHUGD-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.29
Rot. Bonds3

About 3-[[4-(2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile

3-[[4-(2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 109314533) has the molecular formula C20H15N5O and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-[[4-(2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-(2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID109314533
Molecular FormulaC20H15N5O
Molecular Weight341.37 g/mol
Exact Mass341.13
IUPAC Name3-[[4-(2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nccc(C(=O)N3CCc4ccccc43)n2)c1
InChIInChI=1S/C20H15N5O/c21-13-14-4-3-6-16(12-14)23-20-22-10-8-17(24-20)19(26)25-11-9-15-5-1-2-7-18(15)25/h1-8,10,12H,9,11H2,(H,22,23,24)
InChIKeyWHGUSPWWABHUGD-UHFFFAOYSA-N
XLogP3.29
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-chloroanilino)pyrimidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 109314479
3-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 109335602
4-[[2-(2,3-dihydroindole-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109219573
2,3-dihydroindol-1-yl-[2-(4-ethylanilino)pyrimidin-4-yl]methanone
CID 109314466
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109314663
3,4-dihydro-2H-quinolin-1-yl-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]methanone
CID 109314648
3,4-dihydro-2H-quinolin-1-yl-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
CID 109314651
2,3-dihydroindol-1-yl-[2-(2-methoxyanilino)pyrimidin-4-yl]methanone
CID 109314490
N-(4-cyanophenyl)-6-(2,3-dihydroindole-1-carbonyl)pyridine-2-carboxamide
CID 109100339
2,3-dihydroindol-1-yl-[2-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]methanone
CID 109314473
2,3-dihydroindol-1-yl-[2-(prop-2-enylamino)pyrimidin-4-yl]methanone
CID 109296005
2,3-dihydroindol-1-yl-[2-(2-phenylethylamino)pyrimidin-4-yl]methanone
CID 109307779

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-(2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile (CID 109314533) is 3-[[4-(2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-(2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-(2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile is N#Cc1cccc(Nc2nccc(C(=O)N3CCc4ccccc43)n2)c1.
What is the InChIKey of 3-[[4-(2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is WHGUSPWWABHUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O/c21-13-14-4-3-6-16(12-14)23-20-22-10-8-17(24-20)19(26)25-11-9-15-5-1-2-7-18(15)25/h1-8,10,12H,9,11H2,(H,22,23,24).
What are the key properties of 3-[[4-(2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile?
3-[[4-(2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 341.37 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 109314533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).