1-cyclopropyl-3,3-dimethyl-6-[4-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-[2-(2-methyl-4-pyridinyl)-1,3-thiazol-5-yl]indol-2-one

C42H40N6O3S — CID 118526094

IUPAC1-cyclopropyl-3,3-dimethyl-6-[4-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-[2-(2-methyl-4-pyridinyl)-1,3-thiazol-5-yl]indol-2-one
SMILESCc1cc(-c2coc(-c3ccc4c(c3)N(C3CC3)C(=O)C4(C)C)n2)ccn1.Cc1cc(-c2ncc(-c3ccc4c(c3)N(C)C(=O)C4(C)C)s2)ccn1
InChIInChI=1S/C22H21N3O2.C20H19N3OS/c1-13-10-14(8-9-23-13)18-12-27-20(24-18)15-4-7-17-19(11-15)25(16-5-6-16)21(26)22(17,2)3;1-12-9-14(7-8-21-12)18-22-11-17(25-18)13-5-6-15-16(10-13)23(4)19(24)20(15,2)3/h4,7-12,16H,5-6H2,1-3H3;5-11H,1-4H3
InChIKeyFQKOFHSDCBDFLZ-UHFFFAOYSA-N
MW708.89 g/mol
LogP8.93
Rot. Bonds5

About 1-cyclopropyl-3,3-dimethyl-6-[4-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-[2-(2-methyl-4-pyridinyl)-1,3-thiazol-5-yl]indol-2-one

1-cyclopropyl-3,3-dimethyl-6-[4-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-[2-(2-methyl-4-pyridinyl)-1,3-thiazol-5-yl]indol-2-one (PubChem CID 118526094) has the molecular formula C42H40N6O3S and a molecular weight of 708.89 g/mol. Its IUPAC name is 1-cyclopropyl-3,3-dimethyl-6-[4-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-[2-(2-methyl-4-pyridinyl)-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3,3-dimethyl-6-[4-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-[2-(2-methyl-4-pyridinyl)-1,3-thiazol-5-yl]indol-2-one
PubChem CID118526094
Molecular FormulaC42H40N6O3S
Molecular Weight708.89 g/mol
Exact Mass708.29
IUPAC Name1-cyclopropyl-3,3-dimethyl-6-[4-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-[2-(2-methyl-4-pyridinyl)-1,3-thiazol-5-yl]indol-2-one
SMILESCc1cc(-c2coc(-c3ccc4c(c3)N(C3CC3)C(=O)C4(C)C)n2)ccn1.Cc1cc(-c2ncc(-c3ccc4c(c3)N(C)C(=O)C4(C)C)s2)ccn1
InChIInChI=1S/C22H21N3O2.C20H19N3OS/c1-13-10-14(8-9-23-13)18-12-27-20(24-18)15-4-7-17-19(11-15)25(16-5-6-16)21(26)22(17,2)3;1-12-9-14(7-8-21-12)18-22-11-17(25-18)13-5-6-15-16(10-13)23(4)19(24)20(15,2)3/h4,7-12,16H,5-6H2,1-3H3;5-11H,1-4H3
InChIKeyFQKOFHSDCBDFLZ-UHFFFAOYSA-N
XLogP8.93
TPSA105.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.89
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-cyclopropyl-3,3-dimethyl-6-[4-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-[2-(2-methyl-4-pyridinyl)-1,3-thiazol-5-yl]indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3,3-dimethyl-6-[4-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-[2-(2-methyl-4-pyridinyl)-1,3-thiazol-5-yl]indol-2-one?
The IUPAC name of 1-cyclopropyl-3,3-dimethyl-6-[4-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-[2-(2-methyl-4-pyridinyl)-1,3-thiazol-5-yl]indol-2-one (CID 118526094) is 1-cyclopropyl-3,3-dimethyl-6-[4-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-[2-(2-methyl-4-pyridinyl)-1,3-thiazol-5-yl]indol-2-one.
What is the SMILES notation for 1-cyclopropyl-3,3-dimethyl-6-[4-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-[2-(2-methyl-4-pyridinyl)-1,3-thiazol-5-yl]indol-2-one?
The canonical SMILES for 1-cyclopropyl-3,3-dimethyl-6-[4-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-[2-(2-methyl-4-pyridinyl)-1,3-thiazol-5-yl]indol-2-one is Cc1cc(-c2coc(-c3ccc4c(c3)N(C3CC3)C(=O)C4(C)C)n2)ccn1.Cc1cc(-c2ncc(-c3ccc4c(c3)N(C)C(=O)C4(C)C)s2)ccn1.
What is the InChIKey of 1-cyclopropyl-3,3-dimethyl-6-[4-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-[2-(2-methyl-4-pyridinyl)-1,3-thiazol-5-yl]indol-2-one?
The InChIKey is FQKOFHSDCBDFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2.C20H19N3OS/c1-13-10-14(8-9-23-13)18-12-27-20(24-18)15-4-7-17-19(11-15)25(16-5-6-16)21(26)22(17,2)3;1-12-9-14(7-8-21-12)18-22-11-17(25-18)13-5-6-15-16(10-13)23(4)19(24)20(15,2)3/h4,7-12,16H,5-6H2,1-3H3;5-11H,1-4H3.
What are the key properties of 1-cyclopropyl-3,3-dimethyl-6-[4-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-[2-(2-methyl-4-pyridinyl)-1,3-thiazol-5-yl]indol-2-one?
1-cyclopropyl-3,3-dimethyl-6-[4-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-[2-(2-methyl-4-pyridinyl)-1,3-thiazol-5-yl]indol-2-one has a molecular weight of 708.89 g/mol, XLogP of 8.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3,3-dimethyl-6-[4-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-[2-(2-methyl-4-pyridinyl)-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 118526094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).