2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-8-phenoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole

C34H28F6N2O2 — CID 11700029

IUPAC2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-8-phenoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESFC(F)(F)c1cc(COCC(c2ccccc2)N2CCc3[nH]c4ccc(Oc5ccccc5)cc4c3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C34H28F6N2O2/c35-33(36,37)24-15-22(16-25(17-24)34(38,39)40)20-43-21-32(23-7-3-1-4-8-23)42-14-13-31-29(19-42)28-18-27(11-12-30(28)41-31)44-26-9-5-2-6-10-26/h1-12,15-18,32,41H,13-14,19-21H2
InChIKeySJMGGTURXLCWCR-UHFFFAOYSA-N
MW610.60 g/mol
LogP9.31
Rot. Bonds8

About 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-8-phenoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole

2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-8-phenoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 11700029) has the molecular formula C34H28F6N2O2 and a molecular weight of 610.60 g/mol. Its IUPAC name is 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-8-phenoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-8-phenoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID11700029
Molecular FormulaC34H28F6N2O2
Molecular Weight610.60 g/mol
Exact Mass610.21
IUPAC Name2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-8-phenoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESFC(F)(F)c1cc(COCC(c2ccccc2)N2CCc3[nH]c4ccc(Oc5ccccc5)cc4c3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C34H28F6N2O2/c35-33(36,37)24-15-22(16-25(17-24)34(38,39)40)20-43-21-32(23-7-3-1-4-8-23)42-14-13-31-29(19-42)28-18-27(11-12-30(28)41-31)44-26-9-5-2-6-10-26/h1-12,15-18,32,41H,13-14,19-21H2
InChIKeySJMGGTURXLCWCR-UHFFFAOYSA-N
XLogP9.31
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.60
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-8-phenoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-8-phenoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 11700029) is 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-8-phenoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-8-phenoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-8-phenoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole is FC(F)(F)c1cc(COCC(c2ccccc2)N2CCc3[nH]c4ccc(Oc5ccccc5)cc4c3C2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-8-phenoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is SJMGGTURXLCWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F6N2O2/c35-33(36,37)24-15-22(16-25(17-24)34(38,39)40)20-43-21-32(23-7-3-1-4-8-23)42-14-13-31-29(19-42)28-18-27(11-12-30(28)41-31)44-26-9-5-2-6-10-26/h1-12,15-18,32,41H,13-14,19-21H2.
What are the key properties of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-8-phenoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole?
2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-8-phenoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 610.60 g/mol, XLogP of 9.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-8-phenoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 11700029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).