ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C27H30N2O2 — CID 143111398

About ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 143111398) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• PubChem CID: 143111398
• Molecular Formula: C27H30N2O2
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.23
• IUPAC Name: ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• SMILES: CC.COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C25H24N2O2.C2H6/c1-28-20-11-12-23-22(15-20)21-13-14-26-24(25(21)27-23)18-7-9-19(10-8-18)29-16-17-5-3-2-4-6-17;1-2/h2-12,15,24,26-27H,13-14,16H2,1H3;1-2H3
• InChIKey: FTWPYAHUUUWANI-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 46.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	6.02
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 ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The IUPAC name of ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 143111398) is ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

What is the SMILES notation for ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The canonical SMILES for ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CC.COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The InChIKey is FTWPYAHUUUWANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2.C2H6/c1-28-20-11-12-23-22(15-20)21-13-14-26-24(25(21)27-23)18-7-9-19(10-8-18)29-16-17-5-3-2-4-6-17;1-2/h2-12,15,24,26-27H,13-14,16H2,1H3;1-2H3.

What are the key properties of ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 414.55 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 143111398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).