2-[[5-(methoxymethyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C25H26N2O3 — CID 45174023

About 2-[[5-(methoxymethyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-[[5-(methoxymethyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 45174023) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[[5-(methoxymethyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 2-[[5-(methoxymethyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 45174023
• Molecular Formula: C25H26N2O3
• Molecular Weight: 402.49 g/mol
• Exact Mass: 402.19
• IUPAC Name: 2-[[5-(methoxymethyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: COCc1ccc(CN2CCc3c([nH]c4ccccc34)C2c2ccccc2OC)o1
• InChI: InChI=1S/C25H26N2O3/c1-28-16-18-12-11-17(30-18)15-27-14-13-20-19-7-3-5-9-22(19)26-24(20)25(27)21-8-4-6-10-23(21)29-2/h3-12,25-26H,13-16H2,1-2H3
• InChIKey: NGCZHAXOVIDFIL-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 50.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.49
LogP ≤ 5	5.06
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 2-[[5-(methoxymethyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 2-[[5-(methoxymethyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 45174023) is 2-[[5-(methoxymethyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

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

The canonical SMILES for 2-[[5-(methoxymethyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is COCc1ccc(CN2CCc3c([nH]c4ccccc34)C2c2ccccc2OC)o1.

What is the InChIKey of 2-[[5-(methoxymethyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is NGCZHAXOVIDFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-28-16-18-12-11-17(30-18)15-27-14-13-20-19-7-3-5-9-22(19)26-24(20)25(27)21-8-4-6-10-23(21)29-2/h3-12,25-26H,13-16H2,1-2H3.

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

2-[[5-(methoxymethyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 402.49 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(methoxymethyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 45174023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).