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

C30H21F3N2O4 — CID 12020635

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

[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone (PubChem CID 12020635) has the molecular formula C30H21F3N2O4 and a molecular weight of 530.50 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone.

Molecular Properties

• Compound Name: [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
• PubChem CID: 12020635
• Molecular Formula: C30H21F3N2O4
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.15
• IUPAC Name: [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
• SMILES: O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H21F3N2O4/c31-30(32,33)19-5-3-4-17(14-19)23-10-11-25(39-23)29(36)35-13-12-21-20-6-1-2-7-22(20)34-27(21)28(35)18-8-9-24-26(15-18)38-16-37-24/h1-11,14-15,28,34H,12-13,16H2
• InChIKey: XBWMHHZJSVNSTL-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 67.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	6.96
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-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone?

The IUPAC name of [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone (CID 12020635) is [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone.

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

The canonical SMILES for [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone is O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2.

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

The InChIKey is XBWMHHZJSVNSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N2O4/c31-30(32,33)19-5-3-4-17(14-19)23-10-11-25(39-23)29(36)35-13-12-21-20-6-1-2-7-22(20)34-27(21)28(35)18-8-9-24-26(15-18)38-16-37-24/h1-11,14-15,28,34H,12-13,16H2.

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

[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone has a molecular weight of 530.50 g/mol, XLogP of 6.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone is sourced from PubChem (CID 12020635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).