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

C27H20F6N2O3 — CID 46081436

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

[1-[4-(difluoromethoxy)phenyl]-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone (PubChem CID 46081436) has the molecular formula C27H20F6N2O3 and a molecular weight of 534.46 g/mol. Its IUPAC name is [1-[4-(difluoromethoxy)phenyl]-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [1-[4-(difluoromethoxy)phenyl]-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
• PubChem CID: 46081436
• Molecular Formula: C27H20F6N2O3
• Molecular Weight: 534.46 g/mol
• Exact Mass: 534.14
• IUPAC Name: [1-[4-(difluoromethoxy)phenyl]-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
• SMILES: COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(C(F)(F)F)c(F)c1)C3c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C27H20F6N2O3/c1-37-17-7-9-22-19(13-17)18-10-11-35(25(36)15-4-8-20(21(28)12-15)27(31,32)33)24(23(18)34-22)14-2-5-16(6-3-14)38-26(29)30/h2-9,12-13,24,26,34H,10-11H2,1H3
• InChIKey: XGUGRKVPOCBZKU-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.46
LogP ≤ 5	6.72
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 [1-[4-(difluoromethoxy)phenyl]-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [1-[4-(difluoromethoxy)phenyl]-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone (CID 46081436) is [1-[4-(difluoromethoxy)phenyl]-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone.

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

The canonical SMILES for [1-[4-(difluoromethoxy)phenyl]-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(C(F)(F)F)c(F)c1)C3c1ccc(OC(F)F)cc1.

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

The InChIKey is XGUGRKVPOCBZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2O3/c1-37-17-7-9-22-19(13-17)18-10-11-35(25(36)15-4-8-20(21(28)12-15)27(31,32)33)24(23(18)34-22)14-2-5-16(6-3-14)38-26(29)30/h2-9,12-13,24,26,34H,10-11H2,1H3.

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

[1-[4-(difluoromethoxy)phenyl]-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 534.46 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(difluoromethoxy)phenyl]-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46081436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).