1-methyl-3-[3-propan-2-yl-5-[1-(thian-4-yl)piperidin-4-yl]-1H-indol-2-yl]pyrrolo[2,3-b]pyridine

C29H36N4S — CID 155796960

About 1-methyl-3-[3-propan-2-yl-5-[1-(thian-4-yl)piperidin-4-yl]-1H-indol-2-yl]pyrrolo[2,3-b]pyridine

1-methyl-3-[3-propan-2-yl-5-[1-(thian-4-yl)piperidin-4-yl]-1H-indol-2-yl]pyrrolo[2,3-b]pyridine (PubChem CID 155796960) has the molecular formula C29H36N4S and a molecular weight of 472.70 g/mol. Its IUPAC name is 1-methyl-3-[3-propan-2-yl-5-[1-(thian-4-yl)piperidin-4-yl]-1H-indol-2-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 1-methyl-3-[3-propan-2-yl-5-[1-(thian-4-yl)piperidin-4-yl]-1H-indol-2-yl]pyrrolo[2,3-b]pyridine
• PubChem CID: 155796960
• Molecular Formula: C29H36N4S
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.27
• IUPAC Name: 1-methyl-3-[3-propan-2-yl-5-[1-(thian-4-yl)piperidin-4-yl]-1H-indol-2-yl]pyrrolo[2,3-b]pyridine
• SMILES: CC(C)c1c(-c2cn(C)c3ncccc23)[nH]c2ccc(C3CCN(C4CCSCC4)CC3)cc12
• InChI: InChI=1S/C29H36N4S/c1-19(2)27-24-17-21(20-8-13-33(14-9-20)22-10-15-34-16-11-22)6-7-26(24)31-28(27)25-18-32(3)29-23(25)5-4-12-30-29/h4-7,12,17-20,22,31H,8-11,13-16H2,1-3H3
• InChIKey: MJFPQLSCBBNNSG-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 36.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.70
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-propan-2-yl-5-[1-(thian-4-yl)piperidin-4-yl]-1H-indol-2-yl]pyrrolo[2,3-b]pyridine?

The IUPAC name of 1-methyl-3-[3-propan-2-yl-5-[1-(thian-4-yl)piperidin-4-yl]-1H-indol-2-yl]pyrrolo[2,3-b]pyridine (CID 155796960) is 1-methyl-3-[3-propan-2-yl-5-[1-(thian-4-yl)piperidin-4-yl]-1H-indol-2-yl]pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 1-methyl-3-[3-propan-2-yl-5-[1-(thian-4-yl)piperidin-4-yl]-1H-indol-2-yl]pyrrolo[2,3-b]pyridine?

The canonical SMILES for 1-methyl-3-[3-propan-2-yl-5-[1-(thian-4-yl)piperidin-4-yl]-1H-indol-2-yl]pyrrolo[2,3-b]pyridine is CC(C)c1c(-c2cn(C)c3ncccc23)[nH]c2ccc(C3CCN(C4CCSCC4)CC3)cc12.

What is the InChIKey of 1-methyl-3-[3-propan-2-yl-5-[1-(thian-4-yl)piperidin-4-yl]-1H-indol-2-yl]pyrrolo[2,3-b]pyridine?

The InChIKey is MJFPQLSCBBNNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4S/c1-19(2)27-24-17-21(20-8-13-33(14-9-20)22-10-15-34-16-11-22)6-7-26(24)31-28(27)25-18-32(3)29-23(25)5-4-12-30-29/h4-7,12,17-20,22,31H,8-11,13-16H2,1-3H3.

What are the key properties of 1-methyl-3-[3-propan-2-yl-5-[1-(thian-4-yl)piperidin-4-yl]-1H-indol-2-yl]pyrrolo[2,3-b]pyridine?

1-methyl-3-[3-propan-2-yl-5-[1-(thian-4-yl)piperidin-4-yl]-1H-indol-2-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 472.70 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[3-propan-2-yl-5-[1-(thian-4-yl)piperidin-4-yl]-1H-indol-2-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 155796960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).