4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-2-methoxy-5-[2-(trifluoromethoxy)phenyl]phenol

C31H27F3N2O3 — CID 22633152

About 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-2-methoxy-5-[2-(trifluoromethoxy)phenyl]phenol

4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-2-methoxy-5-[2-(trifluoromethoxy)phenyl]phenol (PubChem CID 22633152) has the molecular formula C31H27F3N2O3 and a molecular weight of 532.56 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-2-methoxy-5-[2-(trifluoromethoxy)phenyl]phenol.

Molecular Properties

• Compound Name: 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-2-methoxy-5-[2-(trifluoromethoxy)phenyl]phenol
• PubChem CID: 22633152
• Molecular Formula: C31H27F3N2O3
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.20
• IUPAC Name: 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-2-methoxy-5-[2-(trifluoromethoxy)phenyl]phenol
• SMILES: COc1cc(C2Nc3ccc(CN)cc3C3c4ccccc4CC23)c(-c2ccccc2OC(F)(F)F)cc1O
• InChI: InChI=1S/C31H27F3N2O3/c1-38-28-15-22(21(14-26(28)37)20-8-4-5-9-27(20)39-31(32,33)34)30-24-13-18-6-2-3-7-19(18)29(24)23-12-17(16-35)10-11-25(23)36-30/h2-12,14-15,24,29-30,36-37H,13,16,35H2,1H3
• InChIKey: BFSJWURHXHBWNX-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 76.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-2-methoxy-5-[2-(trifluoromethoxy)phenyl]phenol (CID 22633152) is 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-2-methoxy-5-[2-(trifluoromethoxy)phenyl]phenol.

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

The canonical SMILES for 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-2-methoxy-5-[2-(trifluoromethoxy)phenyl]phenol is COc1cc(C2Nc3ccc(CN)cc3C3c4ccccc4CC23)c(-c2ccccc2OC(F)(F)F)cc1O.

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

The InChIKey is BFSJWURHXHBWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N2O3/c1-38-28-15-22(21(14-26(28)37)20-8-4-5-9-27(20)39-31(32,33)34)30-24-13-18-6-2-3-7-19(18)29(24)23-12-17(16-35)10-11-25(23)36-30/h2-12,14-15,24,29-30,36-37H,13,16,35H2,1H3.

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

4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-2-methoxy-5-[2-(trifluoromethoxy)phenyl]phenol has a molecular weight of 532.56 g/mol, XLogP of 6.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(aminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-2-methoxy-5-[2-(trifluoromethoxy)phenyl]phenol is sourced from PubChem (CID 22633152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).