6-[4-hydroxy-5-methoxy-2-[2-(trifluoromethoxy)phenyl]phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide

C31H26F3N3O3 — CID 22633251

About 6-[4-hydroxy-5-methoxy-2-[2-(trifluoromethoxy)phenyl]phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide

6-[4-hydroxy-5-methoxy-2-[2-(trifluoromethoxy)phenyl]phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide (PubChem CID 22633251) has the molecular formula C31H26F3N3O3 and a molecular weight of 545.56 g/mol. Its IUPAC name is 6-[4-hydroxy-5-methoxy-2-[2-(trifluoromethoxy)phenyl]phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide.

Molecular Properties

• Compound Name: 6-[4-hydroxy-5-methoxy-2-[2-(trifluoromethoxy)phenyl]phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
• PubChem CID: 22633251
• Molecular Formula: C31H26F3N3O3
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.19
• IUPAC Name: 6-[4-hydroxy-5-methoxy-2-[2-(trifluoromethoxy)phenyl]phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
• SMILES: [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1cc(OC)c(O)cc1-c1ccccc1OC(F)(F)F)N2
• InChI: InChI=1S/C31H26F3N3O3/c1-39-27-15-21(20(14-25(27)38)19-8-4-5-9-26(19)40-31(32,33)34)29-23-12-16-6-2-3-7-18(16)28(23)22-13-17(30(35)36)10-11-24(22)37-29/h2-11,13-15,23,28-29,37-38H,12H2,1H3,(H3,35,36)
• InChIKey: KZDKFAPEYPCWGQ-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 100.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-hydroxy-5-methoxy-2-[2-(trifluoromethoxy)phenyl]phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?

The IUPAC name of 6-[4-hydroxy-5-methoxy-2-[2-(trifluoromethoxy)phenyl]phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide (CID 22633251) is 6-[4-hydroxy-5-methoxy-2-[2-(trifluoromethoxy)phenyl]phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide.

What is the SMILES notation for 6-[4-hydroxy-5-methoxy-2-[2-(trifluoromethoxy)phenyl]phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?

The canonical SMILES for 6-[4-hydroxy-5-methoxy-2-[2-(trifluoromethoxy)phenyl]phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1cc(OC)c(O)cc1-c1ccccc1OC(F)(F)F)N2.

What is the InChIKey of 6-[4-hydroxy-5-methoxy-2-[2-(trifluoromethoxy)phenyl]phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?

The InChIKey is KZDKFAPEYPCWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O3/c1-39-27-15-21(20(14-25(27)38)19-8-4-5-9-26(19)40-31(32,33)34)29-23-12-16-6-2-3-7-18(16)28(23)22-13-17(30(35)36)10-11-24(22)37-29/h2-11,13-15,23,28-29,37-38H,12H2,1H3,(H3,35,36).

What are the key properties of 6-[4-hydroxy-5-methoxy-2-[2-(trifluoromethoxy)phenyl]phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?

6-[4-hydroxy-5-methoxy-2-[2-(trifluoromethoxy)phenyl]phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide has a molecular weight of 545.56 g/mol, XLogP of 6.72, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-hydroxy-5-methoxy-2-[2-(trifluoromethoxy)phenyl]phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide is sourced from PubChem (CID 22633251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).