1-(2-chloro-6-methyl-4-pyridinyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-pyridazin-4-ylindol-2-one

C40H36ClN9O2 — CID 118611540

IUPAC1-(2-chloro-6-methyl-4-pyridinyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-pyridazin-4-ylindol-2-one
SMILESCc1cc(N2C(=O)C(C)(C)c3ccc(-c4cnc(C)nc4)cc32)cc(Cl)n1.Cc1ncc(-c2ccc3c(c2)N(c2ccnnc2)C(=O)C3(C)C)cn1
InChIInChI=1S/C21H19ClN4O.C19H17N5O/c1-12-7-16(9-19(22)25-12)26-18-8-14(15-10-23-13(2)24-11-15)5-6-17(18)21(3,4)20(26)27;1-12-20-9-14(10-21-12)13-4-5-16-17(8-13)24(18(25)19(16,2)3)15-6-7-22-23-11-15/h5-11H,1-4H3;4-11H,1-3H3
InChIKeyYDRASERDGIDVFE-UHFFFAOYSA-N
MW710.24 g/mol
LogP7.96
Rot. Bonds4

About 1-(2-chloro-6-methyl-4-pyridinyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-pyridazin-4-ylindol-2-one

1-(2-chloro-6-methyl-4-pyridinyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-pyridazin-4-ylindol-2-one (PubChem CID 118611540) has the molecular formula C40H36ClN9O2 and a molecular weight of 710.24 g/mol. Its IUPAC name is 1-(2-chloro-6-methyl-4-pyridinyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-pyridazin-4-ylindol-2-one.

Molecular Properties

Compound Name1-(2-chloro-6-methyl-4-pyridinyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-pyridazin-4-ylindol-2-one
PubChem CID118611540
Molecular FormulaC40H36ClN9O2
Molecular Weight710.24 g/mol
Exact Mass709.27
IUPAC Name1-(2-chloro-6-methyl-4-pyridinyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-pyridazin-4-ylindol-2-one
SMILESCc1cc(N2C(=O)C(C)(C)c3ccc(-c4cnc(C)nc4)cc32)cc(Cl)n1.Cc1ncc(-c2ccc3c(c2)N(c2ccnnc2)C(=O)C3(C)C)cn1
InChIInChI=1S/C21H19ClN4O.C19H17N5O/c1-12-7-16(9-19(22)25-12)26-18-8-14(15-10-23-13(2)24-11-15)5-6-17(18)21(3,4)20(26)27;1-12-20-9-14(10-21-12)13-4-5-16-17(8-13)24(18(25)19(16,2)3)15-6-7-22-23-11-15/h5-11H,1-4H3;4-11H,1-3H3
InChIKeyYDRASERDGIDVFE-UHFFFAOYSA-N
XLogP7.96
TPSA130.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.24
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methyl-4-pyridinyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-pyridazin-4-ylindol-2-one?
The IUPAC name of 1-(2-chloro-6-methyl-4-pyridinyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-pyridazin-4-ylindol-2-one (CID 118611540) is 1-(2-chloro-6-methyl-4-pyridinyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-pyridazin-4-ylindol-2-one.
What is the SMILES notation for 1-(2-chloro-6-methyl-4-pyridinyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-pyridazin-4-ylindol-2-one?
The canonical SMILES for 1-(2-chloro-6-methyl-4-pyridinyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-pyridazin-4-ylindol-2-one is Cc1cc(N2C(=O)C(C)(C)c3ccc(-c4cnc(C)nc4)cc32)cc(Cl)n1.Cc1ncc(-c2ccc3c(c2)N(c2ccnnc2)C(=O)C3(C)C)cn1.
What is the InChIKey of 1-(2-chloro-6-methyl-4-pyridinyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-pyridazin-4-ylindol-2-one?
The InChIKey is YDRASERDGIDVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O.C19H17N5O/c1-12-7-16(9-19(22)25-12)26-18-8-14(15-10-23-13(2)24-11-15)5-6-17(18)21(3,4)20(26)27;1-12-20-9-14(10-21-12)13-4-5-16-17(8-13)24(18(25)19(16,2)3)15-6-7-22-23-11-15/h5-11H,1-4H3;4-11H,1-3H3.
What are the key properties of 1-(2-chloro-6-methyl-4-pyridinyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-pyridazin-4-ylindol-2-one?
1-(2-chloro-6-methyl-4-pyridinyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-pyridazin-4-ylindol-2-one has a molecular weight of 710.24 g/mol, XLogP of 7.96, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methyl-4-pyridinyl)-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;3,3-dimethyl-6-(2-methylpyrimidin-5-yl)-1-pyridazin-4-ylindol-2-one is sourced from PubChem (CID 118611540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).