2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]acetamide

C26H24ClN3O6 — CID 4227978

About 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]acetamide

2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]acetamide (PubChem CID 4227978) has the molecular formula C26H24ClN3O6 and a molecular weight of 509.95 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]acetamide
• PubChem CID: 4227978
• Molecular Formula: C26H24ClN3O6
• Molecular Weight: 509.95 g/mol
• Exact Mass: 509.14
• IUPAC Name: 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]acetamide
• SMILES: Cc1c(Cl)c(=O)oc2cc(OCC(=O)NC(CO)C(=O)N3CCc4c([nH]c5ccccc45)C3)ccc12
• InChI: InChI=1S/C26H24ClN3O6/c1-14-16-7-6-15(10-22(16)36-26(34)24(14)27)35-13-23(32)29-21(12-31)25(33)30-9-8-18-17-4-2-3-5-19(17)28-20(18)11-30/h2-7,10,21,28,31H,8-9,11-13H2,1H3,(H,29,32)
• InChIKey: HZNWDVICUXFRBP-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 124.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.95
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]acetamide?

The IUPAC name of 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]acetamide (CID 4227978) is 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]acetamide.

What is the SMILES notation for 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]acetamide?

The canonical SMILES for 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]acetamide is Cc1c(Cl)c(=O)oc2cc(OCC(=O)NC(CO)C(=O)N3CCc4c([nH]c5ccccc45)C3)ccc12.

What is the InChIKey of 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]acetamide?

The InChIKey is HZNWDVICUXFRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O6/c1-14-16-7-6-15(10-22(16)36-26(34)24(14)27)35-13-23(32)29-21(12-31)25(33)30-9-8-18-17-4-2-3-5-19(17)28-20(18)11-30/h2-7,10,21,28,31H,8-9,11-13H2,1H3,(H,29,32).

What are the key properties of 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]acetamide?

2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]acetamide has a molecular weight of 509.95 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]acetamide is sourced from PubChem (CID 4227978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).