(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1R)-1-naphthalen-1-ylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C31H28N2O — CID 11339751

About (1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1R)-1-naphthalen-1-ylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1R)-1-naphthalen-1-ylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 11339751) has the molecular formula C31H28N2O and a molecular weight of 444.58 g/mol. Its IUPAC name is (1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1R)-1-naphthalen-1-ylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1R)-1-naphthalen-1-ylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 11339751
• Molecular Formula: C31H28N2O
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.22
• IUPAC Name: (1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1R)-1-naphthalen-1-ylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: C[C@H](c1cccc2ccccc12)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc2c(c1)CCO2
• InChI: InChI=1S/C31H28N2O/c1-20(24-11-6-8-21-7-2-3-9-25(21)24)33-17-15-27-26-10-4-5-12-28(26)32-30(27)31(33)23-13-14-29-22(19-23)16-18-34-29/h2-14,19-20,31-32H,15-18H2,1H3/t20-,31+/m1/s1
• InChIKey: HACSKKCXYKBZSG-QJWGWKRISA-N
• XLogP: 6.96
• TPSA: 28.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1R)-1-naphthalen-1-ylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1R)-1-naphthalen-1-ylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 11339751) is (1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1R)-1-naphthalen-1-ylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1R)-1-naphthalen-1-ylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1R)-1-naphthalen-1-ylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@H](c1cccc2ccccc12)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc2c(c1)CCO2.

What is the InChIKey of (1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1R)-1-naphthalen-1-ylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is HACSKKCXYKBZSG-QJWGWKRISA-N. The full InChI is InChI=1S/C31H28N2O/c1-20(24-11-6-8-21-7-2-3-9-25(21)24)33-17-15-27-26-10-4-5-12-28(26)32-30(27)31(33)23-13-14-29-22(19-23)16-18-34-29/h2-14,19-20,31-32H,15-18H2,1H3/t20-,31+/m1/s1.

What are the key properties of (1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1R)-1-naphthalen-1-ylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1R)-1-naphthalen-1-ylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 444.58 g/mol, XLogP of 6.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1R)-1-naphthalen-1-ylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 11339751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).