6-(6-amino-3-pyridinyl)-3,3-dimethyl-1H-indol-2-one;3,3-dimethyl-6-(2-methyl-3-pyridinyl)-1H-indol-2-one;3,3-dimethyl-6-pyridazin-4-yl-1H-indol-2-one

C45H44N8O3 — CID 161327737

IUPAC6-(6-amino-3-pyridinyl)-3,3-dimethyl-1H-indol-2-one;3,3-dimethyl-6-(2-methyl-3-pyridinyl)-1H-indol-2-one;3,3-dimethyl-6-pyridazin-4-yl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2cc(-c3ccc(N)nc3)ccc21.CC1(C)C(=O)Nc2cc(-c3ccnnc3)ccc21.Cc1ncccc1-c1ccc2c(c1)NC(=O)C2(C)C
InChIInChI=1S/C16H16N2O.C15H15N3O.C14H13N3O/c1-10-12(5-4-8-17-10)11-6-7-13-14(9-11)18-15(19)16(13,2)3;1-15(2)11-5-3-9(7-12(11)18-14(15)19)10-4-6-13(16)17-8-10;1-14(2)11-4-3-9(7-12(11)17-13(14)18)10-5-6-15-16-8-10/h4-9H,1-3H3,(H,18,19);3-8H,1-2H3,(H2,16,17)(H,18,19);3-8H,1-2H3,(H,17,18)
InChIKeyVKZONAAINFODQE-UHFFFAOYSA-N
MW744.90 g/mol
LogP8.22
Rot. Bonds3

About 6-(6-amino-3-pyridinyl)-3,3-dimethyl-1H-indol-2-one;3,3-dimethyl-6-(2-methyl-3-pyridinyl)-1H-indol-2-one;3,3-dimethyl-6-pyridazin-4-yl-1H-indol-2-one

6-(6-amino-3-pyridinyl)-3,3-dimethyl-1H-indol-2-one;3,3-dimethyl-6-(2-methyl-3-pyridinyl)-1H-indol-2-one;3,3-dimethyl-6-pyridazin-4-yl-1H-indol-2-one (PubChem CID 161327737) has the molecular formula C45H44N8O3 and a molecular weight of 744.90 g/mol. Its IUPAC name is 6-(6-amino-3-pyridinyl)-3,3-dimethyl-1H-indol-2-one;3,3-dimethyl-6-(2-methyl-3-pyridinyl)-1H-indol-2-one;3,3-dimethyl-6-pyridazin-4-yl-1H-indol-2-one.

Molecular Properties

Compound Name6-(6-amino-3-pyridinyl)-3,3-dimethyl-1H-indol-2-one;3,3-dimethyl-6-(2-methyl-3-pyridinyl)-1H-indol-2-one;3,3-dimethyl-6-pyridazin-4-yl-1H-indol-2-one
PubChem CID161327737
Molecular FormulaC45H44N8O3
Molecular Weight744.90 g/mol
Exact Mass744.35
IUPAC Name6-(6-amino-3-pyridinyl)-3,3-dimethyl-1H-indol-2-one;3,3-dimethyl-6-(2-methyl-3-pyridinyl)-1H-indol-2-one;3,3-dimethyl-6-pyridazin-4-yl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2cc(-c3ccc(N)nc3)ccc21.CC1(C)C(=O)Nc2cc(-c3ccnnc3)ccc21.Cc1ncccc1-c1ccc2c(c1)NC(=O)C2(C)C
InChIInChI=1S/C16H16N2O.C15H15N3O.C14H13N3O/c1-10-12(5-4-8-17-10)11-6-7-13-14(9-11)18-15(19)16(13,2)3;1-15(2)11-5-3-9(7-12(11)18-14(15)19)10-4-6-13(16)17-8-10;1-14(2)11-4-3-9(7-12(11)17-13(14)18)10-5-6-15-16-8-10/h4-9H,1-3H3,(H,18,19);3-8H,1-2H3,(H2,16,17)(H,18,19);3-8H,1-2H3,(H,17,18)
InChIKeyVKZONAAINFODQE-UHFFFAOYSA-N
XLogP8.22
TPSA164.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.90
LogP ≤ 58.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-(6-amino-3-pyridinyl)-3,3-dimethyl-1H-indol-2-one;3,3-dimethyl-6-(2-methyl-3-pyridinyl)-1H-indol-2-one;3,3-dimethyl-6-pyridazin-4-yl-1H-indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(6-amino-3-pyridinyl)-3,3-dimethyl-1H-indol-2-one;3,3-dimethyl-6-(2-methyl-3-pyridinyl)-1H-indol-2-one;3,3-dimethyl-6-pyridazin-4-yl-1H-indol-2-one?
The IUPAC name of 6-(6-amino-3-pyridinyl)-3,3-dimethyl-1H-indol-2-one;3,3-dimethyl-6-(2-methyl-3-pyridinyl)-1H-indol-2-one;3,3-dimethyl-6-pyridazin-4-yl-1H-indol-2-one (CID 161327737) is 6-(6-amino-3-pyridinyl)-3,3-dimethyl-1H-indol-2-one;3,3-dimethyl-6-(2-methyl-3-pyridinyl)-1H-indol-2-one;3,3-dimethyl-6-pyridazin-4-yl-1H-indol-2-one.
What is the SMILES notation for 6-(6-amino-3-pyridinyl)-3,3-dimethyl-1H-indol-2-one;3,3-dimethyl-6-(2-methyl-3-pyridinyl)-1H-indol-2-one;3,3-dimethyl-6-pyridazin-4-yl-1H-indol-2-one?
The canonical SMILES for 6-(6-amino-3-pyridinyl)-3,3-dimethyl-1H-indol-2-one;3,3-dimethyl-6-(2-methyl-3-pyridinyl)-1H-indol-2-one;3,3-dimethyl-6-pyridazin-4-yl-1H-indol-2-one is CC1(C)C(=O)Nc2cc(-c3ccc(N)nc3)ccc21.CC1(C)C(=O)Nc2cc(-c3ccnnc3)ccc21.Cc1ncccc1-c1ccc2c(c1)NC(=O)C2(C)C.
What is the InChIKey of 6-(6-amino-3-pyridinyl)-3,3-dimethyl-1H-indol-2-one;3,3-dimethyl-6-(2-methyl-3-pyridinyl)-1H-indol-2-one;3,3-dimethyl-6-pyridazin-4-yl-1H-indol-2-one?
The InChIKey is VKZONAAINFODQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O.C15H15N3O.C14H13N3O/c1-10-12(5-4-8-17-10)11-6-7-13-14(9-11)18-15(19)16(13,2)3;1-15(2)11-5-3-9(7-12(11)18-14(15)19)10-4-6-13(16)17-8-10;1-14(2)11-4-3-9(7-12(11)17-13(14)18)10-5-6-15-16-8-10/h4-9H,1-3H3,(H,18,19);3-8H,1-2H3,(H2,16,17)(H,18,19);3-8H,1-2H3,(H,17,18).
What are the key properties of 6-(6-amino-3-pyridinyl)-3,3-dimethyl-1H-indol-2-one;3,3-dimethyl-6-(2-methyl-3-pyridinyl)-1H-indol-2-one;3,3-dimethyl-6-pyridazin-4-yl-1H-indol-2-one?
6-(6-amino-3-pyridinyl)-3,3-dimethyl-1H-indol-2-one;3,3-dimethyl-6-(2-methyl-3-pyridinyl)-1H-indol-2-one;3,3-dimethyl-6-pyridazin-4-yl-1H-indol-2-one has a molecular weight of 744.90 g/mol, XLogP of 8.22, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-amino-3-pyridinyl)-3,3-dimethyl-1H-indol-2-one;3,3-dimethyl-6-(2-methyl-3-pyridinyl)-1H-indol-2-one;3,3-dimethyl-6-pyridazin-4-yl-1H-indol-2-one is sourced from PubChem (CID 161327737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).