6-(5-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;6-(6-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;1,3,3-trimethyl-6-(6-methylpyridazin-3-yl)indol-2-one

C48H51N9O3 — CID 159834567

IUPAC6-(5-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;6-(6-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;1,3,3-trimethyl-6-(6-methylpyridazin-3-yl)indol-2-one
SMILESCN1C(=O)C(C)(C)c2ccc(-c3ccc(N)nc3)cc21.CN1C(=O)C(C)(C)c2ccc(-c3cncc(N)c3)cc21.Cc1ccc(-c2ccc3c(c2)N(C)C(=O)C3(C)C)nn1
InChIInChI=1S/3C16H17N3O/c1-10-5-8-13(18-17-10)11-6-7-12-14(9-11)19(4)15(20)16(12,2)3;1-16(2)12-6-4-10(8-13(12)19(3)15(16)20)11-5-7-14(17)18-9-11;1-16(2)13-5-4-10(7-14(13)19(3)15(16)20)11-6-12(17)9-18-8-11/h5-9H,1-4H3;4-9H,1-3H3,(H2,17,18);4-9H,17H2,1-3H3
InChIKeyNNWWOEFKJNAOCV-UHFFFAOYSA-N
MW802.00 g/mol
LogP7.88
Rot. Bonds3

About 6-(5-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;6-(6-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;1,3,3-trimethyl-6-(6-methylpyridazin-3-yl)indol-2-one

6-(5-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;6-(6-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;1,3,3-trimethyl-6-(6-methylpyridazin-3-yl)indol-2-one (PubChem CID 159834567) has the molecular formula C48H51N9O3 and a molecular weight of 802.00 g/mol. Its IUPAC name is 6-(5-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;6-(6-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;1,3,3-trimethyl-6-(6-methylpyridazin-3-yl)indol-2-one.

Molecular Properties

Compound Name6-(5-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;6-(6-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;1,3,3-trimethyl-6-(6-methylpyridazin-3-yl)indol-2-one
PubChem CID159834567
Molecular FormulaC48H51N9O3
Molecular Weight802.00 g/mol
Exact Mass801.41
IUPAC Name6-(5-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;6-(6-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;1,3,3-trimethyl-6-(6-methylpyridazin-3-yl)indol-2-one
SMILESCN1C(=O)C(C)(C)c2ccc(-c3ccc(N)nc3)cc21.CN1C(=O)C(C)(C)c2ccc(-c3cncc(N)c3)cc21.Cc1ccc(-c2ccc3c(c2)N(C)C(=O)C3(C)C)nn1
InChIInChI=1S/3C16H17N3O/c1-10-5-8-13(18-17-10)11-6-7-12-14(9-11)19(4)15(20)16(12,2)3;1-16(2)12-6-4-10(8-13(12)19(3)15(16)20)11-5-7-14(17)18-9-11;1-16(2)13-5-4-10(7-14(13)19(3)15(16)20)11-6-12(17)9-18-8-11/h5-9H,1-4H3;4-9H,1-3H3,(H2,17,18);4-9H,17H2,1-3H3
InChIKeyNNWWOEFKJNAOCV-UHFFFAOYSA-N
XLogP7.88
TPSA164.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.00
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-(5-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;6-(6-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;1,3,3-trimethyl-6-(6-methylpyridazin-3-yl)indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;6-(6-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;1,3,3-trimethyl-6-(6-methylpyridazin-3-yl)indol-2-one?
The IUPAC name of 6-(5-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;6-(6-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;1,3,3-trimethyl-6-(6-methylpyridazin-3-yl)indol-2-one (CID 159834567) is 6-(5-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;6-(6-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;1,3,3-trimethyl-6-(6-methylpyridazin-3-yl)indol-2-one.
What is the SMILES notation for 6-(5-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;6-(6-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;1,3,3-trimethyl-6-(6-methylpyridazin-3-yl)indol-2-one?
The canonical SMILES for 6-(5-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;6-(6-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;1,3,3-trimethyl-6-(6-methylpyridazin-3-yl)indol-2-one is CN1C(=O)C(C)(C)c2ccc(-c3ccc(N)nc3)cc21.CN1C(=O)C(C)(C)c2ccc(-c3cncc(N)c3)cc21.Cc1ccc(-c2ccc3c(c2)N(C)C(=O)C3(C)C)nn1.
What is the InChIKey of 6-(5-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;6-(6-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;1,3,3-trimethyl-6-(6-methylpyridazin-3-yl)indol-2-one?
The InChIKey is NNWWOEFKJNAOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H17N3O/c1-10-5-8-13(18-17-10)11-6-7-12-14(9-11)19(4)15(20)16(12,2)3;1-16(2)12-6-4-10(8-13(12)19(3)15(16)20)11-5-7-14(17)18-9-11;1-16(2)13-5-4-10(7-14(13)19(3)15(16)20)11-6-12(17)9-18-8-11/h5-9H,1-4H3;4-9H,1-3H3,(H2,17,18);4-9H,17H2,1-3H3.
What are the key properties of 6-(5-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;6-(6-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;1,3,3-trimethyl-6-(6-methylpyridazin-3-yl)indol-2-one?
6-(5-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;6-(6-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;1,3,3-trimethyl-6-(6-methylpyridazin-3-yl)indol-2-one has a molecular weight of 802.00 g/mol, XLogP of 7.88, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;6-(6-amino-3-pyridinyl)-1,3,3-trimethylindol-2-one;1,3,3-trimethyl-6-(6-methylpyridazin-3-yl)indol-2-one is sourced from PubChem (CID 159834567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).