1-benzothiophen-2-yl-[(1S)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C32H23F3N2O3S — CID 98412966

About 1-benzothiophen-2-yl-[(1S)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

1-benzothiophen-2-yl-[(1S)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 98412966) has the molecular formula C32H23F3N2O3S and a molecular weight of 572.61 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[(1S)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

• Compound Name: 1-benzothiophen-2-yl-[(1S)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• PubChem CID: 98412966
• Molecular Formula: C32H23F3N2O3S
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.14
• IUPAC Name: 1-benzothiophen-2-yl-[(1S)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• SMILES: COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1cc2ccccc2s1)[C@@H]3c1ccc(-c2ccccc2C(F)(F)F)o1
• InChI: InChI=1S/C32H23F3N2O3S/c1-39-19-10-11-24-22(17-19)20-14-15-37(31(38)28-16-18-6-2-5-9-27(18)41-28)30(29(20)36-24)26-13-12-25(40-26)21-7-3-4-8-23(21)32(33,34)35/h2-13,16-17,30,36H,14-15H2,1H3/t30-/m1/s1
• InChIKey: BURJTSOGULFRFT-SSEXGKCCSA-N
• XLogP: 8.46
• TPSA: 58.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[(1S)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The IUPAC name of 1-benzothiophen-2-yl-[(1S)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 98412966) is 1-benzothiophen-2-yl-[(1S)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

What is the SMILES notation for 1-benzothiophen-2-yl-[(1S)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The canonical SMILES for 1-benzothiophen-2-yl-[(1S)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1cc2ccccc2s1)[C@@H]3c1ccc(-c2ccccc2C(F)(F)F)o1.

What is the InChIKey of 1-benzothiophen-2-yl-[(1S)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The InChIKey is BURJTSOGULFRFT-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H23F3N2O3S/c1-39-19-10-11-24-22(17-19)20-14-15-37(31(38)28-16-18-6-2-5-9-27(18)41-28)30(29(20)36-24)26-13-12-25(40-26)21-7-3-4-8-23(21)32(33,34)35/h2-13,16-17,30,36H,14-15H2,1H3/t30-/m1/s1.

What are the key properties of 1-benzothiophen-2-yl-[(1S)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

1-benzothiophen-2-yl-[(1S)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 572.61 g/mol, XLogP of 8.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzothiophen-2-yl-[(1S)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 98412966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).