1-(6-chloropyridazin-4-yl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-1-(3-methylpyrazin-2-yl)-6-(2-methylpyrimidin-5-yl)indol-2-one

C39H35ClN10O2 — CID 118611611

IUPAC1-(6-chloropyridazin-4-yl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-1-(3-methylpyrazin-2-yl)-6-(2-methylpyrimidin-5-yl)indol-2-one
SMILESCc1ncc(-c2ccc3c(c2)N(c2cnnc(Cl)c2)C(=O)C3(C)C)cn1.Cc1ncc(-c2ccc3c(c2)N(c2nccnc2C)C(=O)C3(C)C)cn1
InChIInChI=1S/C20H19N5O.C19H16ClN5O/c1-12-18(22-8-7-21-12)25-17-9-14(15-10-23-13(2)24-11-15)5-6-16(17)20(3,4)19(25)26;1-11-21-8-13(9-22-11)12-4-5-15-16(6-12)25(18(26)19(15,2)3)14-7-17(20)24-23-10-14/h5-11H,1-4H3;4-10H,1-3H3
InChIKeyXGQARGYXLKXAAU-UHFFFAOYSA-N
MW711.23 g/mol
LogP7.36
Rot. Bonds4

About 1-(6-chloropyridazin-4-yl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-1-(3-methylpyrazin-2-yl)-6-(2-methylpyrimidin-5-yl)indol-2-one

1-(6-chloropyridazin-4-yl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-1-(3-methylpyrazin-2-yl)-6-(2-methylpyrimidin-5-yl)indol-2-one (PubChem CID 118611611) has the molecular formula C39H35ClN10O2 and a molecular weight of 711.23 g/mol. Its IUPAC name is 1-(6-chloropyridazin-4-yl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-1-(3-methylpyrazin-2-yl)-6-(2-methylpyrimidin-5-yl)indol-2-one.

Molecular Properties

Compound Name1-(6-chloropyridazin-4-yl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-1-(3-methylpyrazin-2-yl)-6-(2-methylpyrimidin-5-yl)indol-2-one
PubChem CID118611611
Molecular FormulaC39H35ClN10O2
Molecular Weight711.23 g/mol
Exact Mass710.26
IUPAC Name1-(6-chloropyridazin-4-yl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-1-(3-methylpyrazin-2-yl)-6-(2-methylpyrimidin-5-yl)indol-2-one
SMILESCc1ncc(-c2ccc3c(c2)N(c2cnnc(Cl)c2)C(=O)C3(C)C)cn1.Cc1ncc(-c2ccc3c(c2)N(c2nccnc2C)C(=O)C3(C)C)cn1
InChIInChI=1S/C20H19N5O.C19H16ClN5O/c1-12-18(22-8-7-21-12)25-17-9-14(15-10-23-13(2)24-11-15)5-6-16(17)20(3,4)19(25)26;1-11-21-8-13(9-22-11)12-4-5-15-16(6-12)25(18(26)19(15,2)3)14-7-17(20)24-23-10-14/h5-11H,1-4H3;4-10H,1-3H3
InChIKeyXGQARGYXLKXAAU-UHFFFAOYSA-N
XLogP7.36
TPSA143.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.23
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-(6-chloropyridazin-4-yl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-1-(3-methylpyrazin-2-yl)-6-(2-methylpyrimidin-5-yl)indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloropyridazin-4-yl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-1-(3-methylpyrazin-2-yl)-6-(2-methylpyrimidin-5-yl)indol-2-one?
The IUPAC name of 1-(6-chloropyridazin-4-yl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-1-(3-methylpyrazin-2-yl)-6-(2-methylpyrimidin-5-yl)indol-2-one (CID 118611611) is 1-(6-chloropyridazin-4-yl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-1-(3-methylpyrazin-2-yl)-6-(2-methylpyrimidin-5-yl)indol-2-one.
What is the SMILES notation for 1-(6-chloropyridazin-4-yl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-1-(3-methylpyrazin-2-yl)-6-(2-methylpyrimidin-5-yl)indol-2-one?
The canonical SMILES for 1-(6-chloropyridazin-4-yl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-1-(3-methylpyrazin-2-yl)-6-(2-methylpyrimidin-5-yl)indol-2-one is Cc1ncc(-c2ccc3c(c2)N(c2cnnc(Cl)c2)C(=O)C3(C)C)cn1.Cc1ncc(-c2ccc3c(c2)N(c2nccnc2C)C(=O)C3(C)C)cn1.
What is the InChIKey of 1-(6-chloropyridazin-4-yl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-1-(3-methylpyrazin-2-yl)-6-(2-methylpyrimidin-5-yl)indol-2-one?
The InChIKey is XGQARGYXLKXAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O.C19H16ClN5O/c1-12-18(22-8-7-21-12)25-17-9-14(15-10-23-13(2)24-11-15)5-6-16(17)20(3,4)19(25)26;1-11-21-8-13(9-22-11)12-4-5-15-16(6-12)25(18(26)19(15,2)3)14-7-17(20)24-23-10-14/h5-11H,1-4H3;4-10H,1-3H3.
What are the key properties of 1-(6-chloropyridazin-4-yl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-1-(3-methylpyrazin-2-yl)-6-(2-methylpyrimidin-5-yl)indol-2-one?
1-(6-chloropyridazin-4-yl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-1-(3-methylpyrazin-2-yl)-6-(2-methylpyrimidin-5-yl)indol-2-one has a molecular weight of 711.23 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloropyridazin-4-yl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-1-(3-methylpyrazin-2-yl)-6-(2-methylpyrimidin-5-yl)indol-2-one is sourced from PubChem (CID 118611611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).