1-(3-tert-butyl-4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C29H32N2O2 — CID 5024058

About 1-(3-tert-butyl-4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-(3-tert-butyl-4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 5024058) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• PubChem CID: 5024058
• Molecular Formula: C29H32N2O2
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.25
• IUPAC Name: 1-(3-tert-butyl-4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• SMILES: COc1ccc(C2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1C(C)(C)C
• InChI: InChI=1S/C29H32N2O2/c1-29(2,3)24-16-20(10-13-26(24)32-4)27-28-22(14-15-30-27)23-17-21(11-12-25(23)31-28)33-18-19-8-6-5-7-9-19/h5-13,16-17,27,30-31H,14-15,18H2,1-4H3
• InChIKey: DJBSNNBJSXCCNH-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 46.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
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-(3-tert-butyl-4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The IUPAC name of 1-(3-tert-butyl-4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 5024058) is 1-(3-tert-butyl-4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

What is the SMILES notation for 1-(3-tert-butyl-4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The canonical SMILES for 1-(3-tert-butyl-4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1ccc(C2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1C(C)(C)C.

What is the InChIKey of 1-(3-tert-butyl-4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The InChIKey is DJBSNNBJSXCCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-29(2,3)24-16-20(10-13-26(24)32-4)27-28-22(14-15-30-27)23-17-21(11-12-25(23)31-28)33-18-19-8-6-5-7-9-19/h5-13,16-17,27,30-31H,14-15,18H2,1-4H3.

What are the key properties of 1-(3-tert-butyl-4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

1-(3-tert-butyl-4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 440.59 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 5024058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).