1-[5-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone

C25H22N2O3S — CID 45239798

About 1-[5-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone

1-[5-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone (PubChem CID 45239798) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-[5-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
• PubChem CID: 45239798
• Molecular Formula: C25H22N2O3S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.14
• IUPAC Name: 1-[5-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
• SMILES: COc1ccccc1C1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc(C(C)=O)s1
• InChI: InChI=1S/C25H22N2O3S/c1-15(28)21-11-12-22(31-21)25(29)27-14-13-17-16-7-3-5-9-19(16)26-23(17)24(27)18-8-4-6-10-20(18)30-2/h3-12,24,26H,13-14H2,1-2H3
• InChIKey: SHKCPVFMWQISDG-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 62.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone (CID 45239798) is 1-[5-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone is COc1ccccc1C1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc(C(C)=O)s1.

What is the InChIKey of 1-[5-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone?

The InChIKey is SHKCPVFMWQISDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-15(28)21-11-12-22(31-21)25(29)27-14-13-17-16-7-3-5-9-19(16)26-23(17)24(27)18-8-4-6-10-20(18)30-2/h3-12,24,26H,13-14H2,1-2H3.

What are the key properties of 1-[5-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone?

1-[5-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 430.53 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 45239798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).