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

C30H21Cl2F3N2O3 — CID 46102968

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

(3,5-dichlorophenyl)-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 46102968) has the molecular formula C30H21Cl2F3N2O3 and a molecular weight of 585.41 g/mol. Its IUPAC name is (3,5-dichlorophenyl)-[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: (3,5-dichlorophenyl)-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• PubChem CID: 46102968
• Molecular Formula: C30H21Cl2F3N2O3
• Molecular Weight: 585.41 g/mol
• Exact Mass: 584.09
• IUPAC Name: (3,5-dichlorophenyl)-[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)c1cc(Cl)cc(Cl)c1)C3c1ccc(-c2ccccc2C(F)(F)F)o1
• InChI: InChI=1S/C30H21Cl2F3N2O3/c1-39-19-6-7-24-22(15-19)20-10-11-37(29(38)16-12-17(31)14-18(32)13-16)28(27(20)36-24)26-9-8-25(40-26)21-4-2-3-5-23(21)30(33,34)35/h2-9,12-15,28,36H,10-11H2,1H3
• InChIKey: QKIIPUOMZJGULN-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 58.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.41
LogP ≤ 5	8.55
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 (3,5-dichlorophenyl)-[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 (3,5-dichlorophenyl)-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 46102968) is (3,5-dichlorophenyl)-[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 (3,5-dichlorophenyl)-[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 (3,5-dichlorophenyl)-[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)c1cc(Cl)cc(Cl)c1)C3c1ccc(-c2ccccc2C(F)(F)F)o1.

What is the InChIKey of (3,5-dichlorophenyl)-[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 QKIIPUOMZJGULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl2F3N2O3/c1-39-19-6-7-24-22(15-19)20-10-11-37(29(38)16-12-17(31)14-18(32)13-16)28(27(20)36-24)26-9-8-25(40-26)21-4-2-3-5-23(21)30(33,34)35/h2-9,12-15,28,36H,10-11H2,1H3.

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

(3,5-dichlorophenyl)-[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 585.41 g/mol, XLogP of 8.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dichlorophenyl)-[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 46102968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).