[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-(3,3-dimethyl-2H-indol-1-yl)methanone

C21H17Cl2N3O — CID 67218545

IUPAC[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-(3,3-dimethyl-2H-indol-1-yl)methanone
SMILESCC1(C)CN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)ncn2)c2ccccc21
InChIInChI=1S/C21H17Cl2N3O/c1-21(2)11-26(19-6-4-3-5-14(19)21)20(27)18-10-17(24-12-25-18)13-7-8-15(22)16(23)9-13/h3-10,12H,11H2,1-2H3
InChIKeyKXCZEHCOTZSZHS-UHFFFAOYSA-N
MW398.29 g/mol
LogP5.39
Rot. Bonds2

About [6-(3,4-dichlorophenyl)pyrimidin-4-yl]-(3,3-dimethyl-2H-indol-1-yl)methanone

[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-(3,3-dimethyl-2H-indol-1-yl)methanone (PubChem CID 67218545) has the molecular formula C21H17Cl2N3O and a molecular weight of 398.29 g/mol. Its IUPAC name is [6-(3,4-dichlorophenyl)pyrimidin-4-yl]-(3,3-dimethyl-2H-indol-1-yl)methanone.

Molecular Properties

Compound Name[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-(3,3-dimethyl-2H-indol-1-yl)methanone
PubChem CID67218545
Molecular FormulaC21H17Cl2N3O
Molecular Weight398.29 g/mol
Exact Mass397.07
IUPAC Name[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-(3,3-dimethyl-2H-indol-1-yl)methanone
SMILESCC1(C)CN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)ncn2)c2ccccc21
InChIInChI=1S/C21H17Cl2N3O/c1-21(2)11-26(19-6-4-3-5-14(19)21)20(27)18-10-17(24-12-25-18)13-7-8-15(22)16(23)9-13/h3-10,12H,11H2,1-2H3
InChIKeyKXCZEHCOTZSZHS-UHFFFAOYSA-N
XLogP5.39
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.29
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-(3,4-dichlorophenyl)pyrimidin-4-yl]-(3,3-dimethyl-2H-indol-1-yl)methanone?
The IUPAC name of [6-(3,4-dichlorophenyl)pyrimidin-4-yl]-(3,3-dimethyl-2H-indol-1-yl)methanone (CID 67218545) is [6-(3,4-dichlorophenyl)pyrimidin-4-yl]-(3,3-dimethyl-2H-indol-1-yl)methanone.
What is the SMILES notation for [6-(3,4-dichlorophenyl)pyrimidin-4-yl]-(3,3-dimethyl-2H-indol-1-yl)methanone?
The canonical SMILES for [6-(3,4-dichlorophenyl)pyrimidin-4-yl]-(3,3-dimethyl-2H-indol-1-yl)methanone is CC1(C)CN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)ncn2)c2ccccc21.
What is the InChIKey of [6-(3,4-dichlorophenyl)pyrimidin-4-yl]-(3,3-dimethyl-2H-indol-1-yl)methanone?
The InChIKey is KXCZEHCOTZSZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O/c1-21(2)11-26(19-6-4-3-5-14(19)21)20(27)18-10-17(24-12-25-18)13-7-8-15(22)16(23)9-13/h3-10,12H,11H2,1-2H3.
What are the key properties of [6-(3,4-dichlorophenyl)pyrimidin-4-yl]-(3,3-dimethyl-2H-indol-1-yl)methanone?
[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-(3,3-dimethyl-2H-indol-1-yl)methanone has a molecular weight of 398.29 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,4-dichlorophenyl)pyrimidin-4-yl]-(3,3-dimethyl-2H-indol-1-yl)methanone is sourced from PubChem (CID 67218545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).