1-ethyl-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-methylpyrimidin-5-yl)pyrrolo[3,2-c]pyridin-2-one

C32H35N7O2 — CID 129048089

IUPAC1-ethyl-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-methylpyrimidin-5-yl)pyrrolo[3,2-c]pyridin-2-one
SMILESCCN1C(=O)C(C)(C)c2ccc(-c3cnc(C)nc3)cc21.Cc1ncc(-c2cc3c(cn2)C(C)(C)C(=O)N3C)cn1
InChIInChI=1S/C17H19N3O.C15H16N4O/c1-5-20-15-8-12(13-9-18-11(2)19-10-13)6-7-14(15)17(3,4)16(20)21;1-9-16-6-10(7-17-9)12-5-13-11(8-18-12)15(2,3)14(20)19(13)4/h6-10H,5H2,1-4H3;5-8H,1-4H3
InChIKeySVYKNIPXOFFBBR-UHFFFAOYSA-N
MW549.68 g/mol
LogP5.20
Rot. Bonds3

About 1-ethyl-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-methylpyrimidin-5-yl)pyrrolo[3,2-c]pyridin-2-one

1-ethyl-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-methylpyrimidin-5-yl)pyrrolo[3,2-c]pyridin-2-one (PubChem CID 129048089) has the molecular formula C32H35N7O2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 1-ethyl-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-methylpyrimidin-5-yl)pyrrolo[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name1-ethyl-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-methylpyrimidin-5-yl)pyrrolo[3,2-c]pyridin-2-one
PubChem CID129048089
Molecular FormulaC32H35N7O2
Molecular Weight549.68 g/mol
Exact Mass549.29
IUPAC Name1-ethyl-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-methylpyrimidin-5-yl)pyrrolo[3,2-c]pyridin-2-one
SMILESCCN1C(=O)C(C)(C)c2ccc(-c3cnc(C)nc3)cc21.Cc1ncc(-c2cc3c(cn2)C(C)(C)C(=O)N3C)cn1
InChIInChI=1S/C17H19N3O.C15H16N4O/c1-5-20-15-8-12(13-9-18-11(2)19-10-13)6-7-14(15)17(3,4)16(20)21;1-9-16-6-10(7-17-9)12-5-13-11(8-18-12)15(2,3)14(20)19(13)4/h6-10H,5H2,1-4H3;5-8H,1-4H3
InChIKeySVYKNIPXOFFBBR-UHFFFAOYSA-N
XLogP5.20
TPSA105.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-methylpyrimidin-5-yl)pyrrolo[3,2-c]pyridin-2-one?
The IUPAC name of 1-ethyl-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-methylpyrimidin-5-yl)pyrrolo[3,2-c]pyridin-2-one (CID 129048089) is 1-ethyl-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-methylpyrimidin-5-yl)pyrrolo[3,2-c]pyridin-2-one.
What is the SMILES notation for 1-ethyl-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-methylpyrimidin-5-yl)pyrrolo[3,2-c]pyridin-2-one?
The canonical SMILES for 1-ethyl-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-methylpyrimidin-5-yl)pyrrolo[3,2-c]pyridin-2-one is CCN1C(=O)C(C)(C)c2ccc(-c3cnc(C)nc3)cc21.Cc1ncc(-c2cc3c(cn2)C(C)(C)C(=O)N3C)cn1.
What is the InChIKey of 1-ethyl-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-methylpyrimidin-5-yl)pyrrolo[3,2-c]pyridin-2-one?
The InChIKey is SVYKNIPXOFFBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O.C15H16N4O/c1-5-20-15-8-12(13-9-18-11(2)19-10-13)6-7-14(15)17(3,4)16(20)21;1-9-16-6-10(7-17-9)12-5-13-11(8-18-12)15(2,3)14(20)19(13)4/h6-10H,5H2,1-4H3;5-8H,1-4H3.
What are the key properties of 1-ethyl-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-methylpyrimidin-5-yl)pyrrolo[3,2-c]pyridin-2-one?
1-ethyl-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-methylpyrimidin-5-yl)pyrrolo[3,2-c]pyridin-2-one has a molecular weight of 549.68 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3-dimethyl-6-(2-methylpyrimidin-5-yl)indol-2-one;1,3,3-trimethyl-6-(2-methylpyrimidin-5-yl)pyrrolo[3,2-c]pyridin-2-one is sourced from PubChem (CID 129048089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).