1-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-propylpentan-1-one

C27H34N2O3 — CID 46102993

About 1-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-propylpentan-1-one

1-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-propylpentan-1-one (PubChem CID 46102993) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-propylpentan-1-one.

Molecular Properties

• Compound Name: 1-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-propylpentan-1-one
• PubChem CID: 46102993
• Molecular Formula: C27H34N2O3
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.26
• IUPAC Name: 1-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-propylpentan-1-one
• SMILES: CCCC(CCC)C(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1ccccc1OC
• InChI: InChI=1S/C27H34N2O3/c1-5-9-18(10-6-2)27(30)29-16-15-20-22-17-19(31-3)13-14-23(22)28-25(20)26(29)21-11-7-8-12-24(21)32-4/h7-8,11-14,17-18,26,28H,5-6,9-10,15-16H2,1-4H3
• InChIKey: JIYSMYXJMUUIEZ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-propylpentan-1-one?

The IUPAC name of 1-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-propylpentan-1-one (CID 46102993) is 1-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-propylpentan-1-one.

What is the SMILES notation for 1-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-propylpentan-1-one?

The canonical SMILES for 1-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-propylpentan-1-one is CCCC(CCC)C(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1ccccc1OC.

What is the InChIKey of 1-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-propylpentan-1-one?

The InChIKey is JIYSMYXJMUUIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-5-9-18(10-6-2)27(30)29-16-15-20-22-17-19(31-3)13-14-23(22)28-25(20)26(29)21-11-7-8-12-24(21)32-4/h7-8,11-14,17-18,26,28H,5-6,9-10,15-16H2,1-4H3.

What are the key properties of 1-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-propylpentan-1-one?

1-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-propylpentan-1-one has a molecular weight of 434.58 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-propylpentan-1-one is sourced from PubChem (CID 46102993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).