N-(3-hydroxypropyl)-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxamide

C25H26N4O5S — CID 20746080

About N-(3-hydroxypropyl)-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxamide

N-(3-hydroxypropyl)-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxamide (PubChem CID 20746080) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-hydroxypropyl)-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxamide
• PubChem CID: 20746080
• Molecular Formula: C25H26N4O5S
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.16
• IUPAC Name: N-(3-hydroxypropyl)-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxamide
• SMILES: Cc1cc2cc(Oc3ccnc4cc(C(=O)N5CCC(O)C5)sc34)ccc2n1C(=O)NCCCO
• InChI: InChI=1S/C25H26N4O5S/c1-15-11-16-12-18(3-4-20(16)29(15)25(33)27-7-2-10-30)34-21-5-8-26-19-13-22(35-23(19)21)24(32)28-9-6-17(31)14-28/h3-5,8,11-13,17,30-31H,2,6-7,9-10,14H2,1H3,(H,27,33)
• InChIKey: FIMKURQDBBZBMI-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 116.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxamide?

The IUPAC name of N-(3-hydroxypropyl)-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxamide (CID 20746080) is N-(3-hydroxypropyl)-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxamide.

What is the SMILES notation for N-(3-hydroxypropyl)-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxamide?

The canonical SMILES for N-(3-hydroxypropyl)-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxamide is Cc1cc2cc(Oc3ccnc4cc(C(=O)N5CCC(O)C5)sc34)ccc2n1C(=O)NCCCO.

What is the InChIKey of N-(3-hydroxypropyl)-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxamide?

The InChIKey is FIMKURQDBBZBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-15-11-16-12-18(3-4-20(16)29(15)25(33)27-7-2-10-30)34-21-5-8-26-19-13-22(35-23(19)21)24(32)28-9-6-17(31)14-28/h3-5,8,11-13,17,30-31H,2,6-7,9-10,14H2,1H3,(H,27,33).

What are the key properties of N-(3-hydroxypropyl)-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxamide?

N-(3-hydroxypropyl)-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-hydroxypropyl)-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxamide is sourced from PubChem (CID 20746080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).