methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C27H26N2O2 — CID 102026942

About methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 102026942) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 102026942
• Molecular Formula: C27H26N2O2
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.20
• IUPAC Name: methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](CC(c2ccccc2)c2ccccc2)N1
• InChI: InChI=1S/C27H26N2O2/c1-31-27(30)25-17-22-20-14-8-9-15-23(20)29-26(22)24(28-25)16-21(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,21,24-25,28-29H,16-17H2,1H3/t24-,25+/m1/s1
• InChIKey: KZTNHMYTFXRIHB-RPBOFIJWSA-N
• XLogP: 5.12
• TPSA: 54.12 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	410.52
LogP ≤ 5	5.12
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 methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 102026942) is methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

What is the SMILES notation for methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](CC(c2ccccc2)c2ccccc2)N1.

What is the InChIKey of methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?

The InChIKey is KZTNHMYTFXRIHB-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-31-27(30)25-17-22-20-14-8-9-15-23(20)29-26(22)24(28-25)16-21(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,21,24-25,28-29H,16-17H2,1H3/t24-,25+/m1/s1.

What are the key properties of methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?

methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 102026942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).