2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-(trifluoromethyl)phenyl]ethanol;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene

C84H92ClF9N14O — CID 157268350

About 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-(trifluoromethyl)phenyl]ethanol;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene

2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-(trifluoromethyl)phenyl]ethanol;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene (PubChem CID 157268350) has the molecular formula C84H92ClF9N14O and a molecular weight of 1520.19 g/mol. Its IUPAC name is 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-(trifluoromethyl)phenyl]ethanol;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene.

Molecular Properties

• Compound Name: 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-(trifluoromethyl)phenyl]ethanol;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
• PubChem CID: 157268350
• Molecular Formula: C84H92ClF9N14O
• Molecular Weight: 1520.19 g/mol
• Exact Mass: 1518.71
• IUPAC Name: 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-(trifluoromethyl)phenyl]ethanol;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
• SMILES: CN1CCc2c(c3cc(Cl)ccc3n2CC(O)c2ccc(C(F)(F)F)cc2)C1.Cc1cc2c3c(n(CCc4ccc(C(C)(F)F)nc4)c2cn1)CCN(C)C3.Cc1ccc2c(n1)c1c(n2CCc2ccc(C(C)(F)F)nc2)CCN(C)C1.Cc1cnc2c(c1)c1c(n2CCc2ccc(C(C)(F)F)nc2)CCN(C)C1
• InChI: InChI=1S/C21H20ClF3N2O.3C21H24F2N4/c1-26-9-8-19-17(11-26)16-10-15(22)6-7-18(16)27(19)12-20(28)13-2-4-14(5-3-13)21(23,24)25;1-14-4-6-18-20(25-14)16-13-26(3)10-9-17(16)27(18)11-8-15-5-7-19(24-12-15)21(2,22)23;1-14-10-16-17-13-26(3)8-7-18(17)27(19(16)12-24-14)9-6-15-4-5-20(25-11-15)21(2,22)23;1-14-10-16-17-13-26(3)8-7-18(17)27(20(16)25-11-14)9-6-15-4-5-19(24-12-15)21(2,22)23/h2-7,10,20,28H,8-9,11-12H2,1H3;4-7,12H,8-11,13H2,1-3H3;2*4-5,10-12H,6-9,13H2,1-3H3
• InChIKey: AYGDQUDFYBLAME-UHFFFAOYSA-N
• XLogP: 17.28
• TPSA: 130.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1520.19
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-(trifluoromethyl)phenyl]ethanol;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?

The IUPAC name of 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-(trifluoromethyl)phenyl]ethanol;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene (CID 157268350) is 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-(trifluoromethyl)phenyl]ethanol;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene.

What is the SMILES notation for 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-(trifluoromethyl)phenyl]ethanol;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?

The canonical SMILES for 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-(trifluoromethyl)phenyl]ethanol;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene is CN1CCc2c(c3cc(Cl)ccc3n2CC(O)c2ccc(C(F)(F)F)cc2)C1.Cc1cc2c3c(n(CCc4ccc(C(C)(F)F)nc4)c2cn1)CCN(C)C3.Cc1ccc2c(n1)c1c(n2CCc2ccc(C(C)(F)F)nc2)CCN(C)C1.Cc1cnc2c(c1)c1c(n2CCc2ccc(C(C)(F)F)nc2)CCN(C)C1.

What is the InChIKey of 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-(trifluoromethyl)phenyl]ethanol;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?

The InChIKey is AYGDQUDFYBLAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O.3C21H24F2N4/c1-26-9-8-19-17(11-26)16-10-15(22)6-7-18(16)27(19)12-20(28)13-2-4-14(5-3-13)21(23,24)25;1-14-4-6-18-20(25-14)16-13-26(3)10-9-17(16)27(18)11-8-15-5-7-19(24-12-15)21(2,22)23;1-14-10-16-17-13-26(3)8-7-18(17)27(19(16)12-24-14)9-6-15-4-5-20(25-11-15)21(2,22)23;1-14-10-16-17-13-26(3)8-7-18(17)27(20(16)25-11-14)9-6-15-4-5-19(24-12-15)21(2,22)23/h2-7,10,20,28H,8-9,11-12H2,1H3;4-7,12H,8-11,13H2,1-3H3;2*4-5,10-12H,6-9,13H2,1-3H3.

What are the key properties of 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-(trifluoromethyl)phenyl]ethanol;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?

2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-(trifluoromethyl)phenyl]ethanol;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene has a molecular weight of 1520.19 g/mol, XLogP of 17.28, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[4-(trifluoromethyl)phenyl]ethanol;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene is sourced from PubChem (CID 157268350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).