methane;5-methyl-3-methylsulfanyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

C37H42N8O3S2 — CID 158351531

About methane;5-methyl-3-methylsulfanyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

methane;5-methyl-3-methylsulfanyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (PubChem CID 158351531) has the molecular formula C37H42N8O3S2 and a molecular weight of 710.93 g/mol. Its IUPAC name is methane;5-methyl-3-methylsulfanyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.

Molecular Properties

• Compound Name: methane;5-methyl-3-methylsulfanyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
• PubChem CID: 158351531
• Molecular Formula: C37H42N8O3S2
• Molecular Weight: 710.93 g/mol
• Exact Mass: 710.28
• IUPAC Name: methane;5-methyl-3-methylsulfanyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
• SMILES: C.CC(=O)c1c[nH]c2ncc(C)cc12.CSc1c[nH]c2ncc(C)cc12.Cc1cnc2[nH]cc(S(C)(=O)=O)c2c1.Cc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C10H10N2O.C9H10N2O2S.C9H10N2S.C8H8N2.CH4/c1-6-3-8-9(7(2)13)5-12-10(8)11-4-6;1-6-3-7-8(14(2,12)13)5-11-9(7)10-4-6;1-6-3-7-8(12-2)5-11-9(7)10-4-6;1-6-4-7-2-3-9-8(7)10-5-6;/h3-5H,1-2H3,(H,11,12);3-5H,1-2H3,(H,10,11);3-5H,1-2H3,(H,10,11);2-5H,1H3,(H,9,10);1H4
• InChIKey: GSJKVLAOBRUQBK-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 165.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.93
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methane;5-methyl-3-methylsulfanyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?

The IUPAC name of methane;5-methyl-3-methylsulfanyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (CID 158351531) is methane;5-methyl-3-methylsulfanyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.

What is the SMILES notation for methane;5-methyl-3-methylsulfanyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?

The canonical SMILES for methane;5-methyl-3-methylsulfanyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is C.CC(=O)c1c[nH]c2ncc(C)cc12.CSc1c[nH]c2ncc(C)cc12.Cc1cnc2[nH]cc(S(C)(=O)=O)c2c1.Cc1cnc2[nH]ccc2c1.

What is the InChIKey of methane;5-methyl-3-methylsulfanyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?

The InChIKey is GSJKVLAOBRUQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O.C9H10N2O2S.C9H10N2S.C8H8N2.CH4/c1-6-3-8-9(7(2)13)5-12-10(8)11-4-6;1-6-3-7-8(14(2,12)13)5-11-9(7)10-4-6;1-6-3-7-8(12-2)5-11-9(7)10-4-6;1-6-4-7-2-3-9-8(7)10-5-6;/h3-5H,1-2H3,(H,11,12);3-5H,1-2H3,(H,10,11);3-5H,1-2H3,(H,10,11);2-5H,1H3,(H,9,10);1H4.

What are the key properties of methane;5-methyl-3-methylsulfanyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?

methane;5-methyl-3-methylsulfanyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone has a molecular weight of 710.93 g/mol, XLogP of 8.45, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methane;5-methyl-3-methylsulfanyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is sourced from PubChem (CID 158351531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).