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

C41H39N7O3 — CID 118526036

IUPAC1-cyclopropyl-3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-(4-pyridin-4-ylimidazol-1-yl)indol-2-one
SMILESCN1C(=O)C(C)(C)c2ccc(-n3cnc(-c4ccncc4)c3)cc21.Cc1cc(-c2cnc(-c3ccc4c(c3)N(C3CC3)C(=O)C4(C)C)o2)ccn1
InChIInChI=1S/C22H21N3O2.C19H18N4O/c1-13-10-14(8-9-23-13)19-12-24-20(27-19)15-4-7-17-18(11-15)25(16-5-6-16)21(26)22(17,2)3;1-19(2)15-5-4-14(10-17(15)22(3)18(19)24)23-11-16(21-12-23)13-6-8-20-9-7-13/h4,7-12,16H,5-6H2,1-3H3;4-12H,1-3H3
InChIKeyRFMSYVYCXZLCIZ-UHFFFAOYSA-N
MW677.81 g/mol
LogP7.69
Rot. Bonds5

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

1-cyclopropyl-3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-(4-pyridin-4-ylimidazol-1-yl)indol-2-one (PubChem CID 118526036) has the molecular formula C41H39N7O3 and a molecular weight of 677.81 g/mol. Its IUPAC name is 1-cyclopropyl-3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-(4-pyridin-4-ylimidazol-1-yl)indol-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-(4-pyridin-4-ylimidazol-1-yl)indol-2-one
PubChem CID118526036
Molecular FormulaC41H39N7O3
Molecular Weight677.81 g/mol
Exact Mass677.31
IUPAC Name1-cyclopropyl-3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-(4-pyridin-4-ylimidazol-1-yl)indol-2-one
SMILESCN1C(=O)C(C)(C)c2ccc(-n3cnc(-c4ccncc4)c3)cc21.Cc1cc(-c2cnc(-c3ccc4c(c3)N(C3CC3)C(=O)C4(C)C)o2)ccn1
InChIInChI=1S/C22H21N3O2.C19H18N4O/c1-13-10-14(8-9-23-13)19-12-24-20(27-19)15-4-7-17-18(11-15)25(16-5-6-16)21(26)22(17,2)3;1-19(2)15-5-4-14(10-17(15)22(3)18(19)24)23-11-16(21-12-23)13-6-8-20-9-7-13/h4,7-12,16H,5-6H2,1-3H3;4-12H,1-3H3
InChIKeyRFMSYVYCXZLCIZ-UHFFFAOYSA-N
XLogP7.69
TPSA110.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-(4-pyridin-4-ylimidazol-1-yl)indol-2-one?
The IUPAC name of 1-cyclopropyl-3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-(4-pyridin-4-ylimidazol-1-yl)indol-2-one (CID 118526036) is 1-cyclopropyl-3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-(4-pyridin-4-ylimidazol-1-yl)indol-2-one.
What is the SMILES notation for 1-cyclopropyl-3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-(4-pyridin-4-ylimidazol-1-yl)indol-2-one?
The canonical SMILES for 1-cyclopropyl-3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-(4-pyridin-4-ylimidazol-1-yl)indol-2-one is CN1C(=O)C(C)(C)c2ccc(-n3cnc(-c4ccncc4)c3)cc21.Cc1cc(-c2cnc(-c3ccc4c(c3)N(C3CC3)C(=O)C4(C)C)o2)ccn1.
What is the InChIKey of 1-cyclopropyl-3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-(4-pyridin-4-ylimidazol-1-yl)indol-2-one?
The InChIKey is RFMSYVYCXZLCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2.C19H18N4O/c1-13-10-14(8-9-23-13)19-12-24-20(27-19)15-4-7-17-18(11-15)25(16-5-6-16)21(26)22(17,2)3;1-19(2)15-5-4-14(10-17(15)22(3)18(19)24)23-11-16(21-12-23)13-6-8-20-9-7-13/h4,7-12,16H,5-6H2,1-3H3;4-12H,1-3H3.
What are the key properties of 1-cyclopropyl-3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-(4-pyridin-4-ylimidazol-1-yl)indol-2-one?
1-cyclopropyl-3,3-dimethyl-6-[5-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-(4-pyridin-4-ylimidazol-1-yl)indol-2-one has a molecular weight of 677.81 g/mol, XLogP of 7.69, 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-[5-(2-methyl-4-pyridinyl)-1,3-oxazol-2-yl]indol-2-one;1,3,3-trimethyl-6-(4-pyridin-4-ylimidazol-1-yl)indol-2-one is sourced from PubChem (CID 118526036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).