benzyl 6-ethyl-1-(3-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C34H32N2O3 — CID 53306459

About benzyl 6-ethyl-1-(3-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

benzyl 6-ethyl-1-(3-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 53306459) has the molecular formula C34H32N2O3 and a molecular weight of 516.64 g/mol. Its IUPAC name is benzyl 6-ethyl-1-(3-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-ethyl-1-(3-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 53306459
• Molecular Formula: C34H32N2O3
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.24
• IUPAC Name: benzyl 6-ethyl-1-(3-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCc1ccc2[nH]c3c(c2c1)CCN(C(=O)OCc1ccccc1)C3c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C34H32N2O3/c1-2-24-16-17-31-30(20-24)29-18-19-36(34(37)39-23-26-12-7-4-8-13-26)33(32(29)35-31)27-14-9-15-28(21-27)38-22-25-10-5-3-6-11-25/h3-17,20-21,33,35H,2,18-19,22-23H2,1H3
• InChIKey: MXDQLUFWVBAOHI-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	7.59
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 benzyl 6-ethyl-1-(3-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of benzyl 6-ethyl-1-(3-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 53306459) is benzyl 6-ethyl-1-(3-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for benzyl 6-ethyl-1-(3-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for benzyl 6-ethyl-1-(3-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCc1ccc2[nH]c3c(c2c1)CCN(C(=O)OCc1ccccc1)C3c1cccc(OCc2ccccc2)c1.

What is the InChIKey of benzyl 6-ethyl-1-(3-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is MXDQLUFWVBAOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O3/c1-2-24-16-17-31-30(20-24)29-18-19-36(34(37)39-23-26-12-7-4-8-13-26)33(32(29)35-31)27-14-9-15-28(21-27)38-22-25-10-5-3-6-11-25/h3-17,20-21,33,35H,2,18-19,22-23H2,1H3.

What are the key properties of benzyl 6-ethyl-1-(3-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

benzyl 6-ethyl-1-(3-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-ethyl-1-(3-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 53306459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).