3-(furan-2-ylmethyl)-6-methyl-2-phenyl-1H-indole;6-methyl-2-phenyl-3-[(1S)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;1,1,1-trifluoroethane

C44H38F6N2O2 — CID 145022360

IUPAC3-(furan-2-ylmethyl)-6-methyl-2-phenyl-1H-indole;6-methyl-2-phenyl-3-[(1S)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;1,1,1-trifluoroethane
SMILESCC(F)(F)F.Cc1ccc2c(Cc3ccco3)c(-c3ccccc3)[nH]c2c1.Cc1ccc2c([C@H](CC(F)(F)F)c3ccco3)c(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C22H18F3NO.C20H17NO.C2H3F3/c1-14-9-10-16-18(12-14)26-21(15-6-3-2-4-7-15)20(16)17(13-22(23,24)25)19-8-5-11-27-19;1-14-9-10-17-18(13-16-8-5-11-22-16)20(21-19(17)12-14)15-6-3-2-4-7-15;1-2(3,4)5/h2-12,17,26H,13H2,1H3;2-12,21H,13H2,1H3;1H3/t17-;;/m1../s1
InChIKeyKGELFPISEGTNJY-ZEECNFPPSA-N
MW740.79 g/mol
LogP13.72
Rot. Bonds7

About 3-(furan-2-ylmethyl)-6-methyl-2-phenyl-1H-indole;6-methyl-2-phenyl-3-[(1S)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;1,1,1-trifluoroethane

3-(furan-2-ylmethyl)-6-methyl-2-phenyl-1H-indole;6-methyl-2-phenyl-3-[(1S)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;1,1,1-trifluoroethane (PubChem CID 145022360) has the molecular formula C44H38F6N2O2 and a molecular weight of 740.79 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-6-methyl-2-phenyl-1H-indole;6-methyl-2-phenyl-3-[(1S)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;1,1,1-trifluoroethane.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-6-methyl-2-phenyl-1H-indole;6-methyl-2-phenyl-3-[(1S)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;1,1,1-trifluoroethane
PubChem CID145022360
Molecular FormulaC44H38F6N2O2
Molecular Weight740.79 g/mol
Exact Mass740.28
IUPAC Name3-(furan-2-ylmethyl)-6-methyl-2-phenyl-1H-indole;6-methyl-2-phenyl-3-[(1S)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;1,1,1-trifluoroethane
SMILESCC(F)(F)F.Cc1ccc2c(Cc3ccco3)c(-c3ccccc3)[nH]c2c1.Cc1ccc2c([C@H](CC(F)(F)F)c3ccco3)c(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C22H18F3NO.C20H17NO.C2H3F3/c1-14-9-10-16-18(12-14)26-21(15-6-3-2-4-7-15)20(16)17(13-22(23,24)25)19-8-5-11-27-19;1-14-9-10-17-18(13-16-8-5-11-22-16)20(21-19(17)12-14)15-6-3-2-4-7-15;1-2(3,4)5/h2-12,17,26H,13H2,1H3;2-12,21H,13H2,1H3;1H3/t17-;;/m1../s1
InChIKeyKGELFPISEGTNJY-ZEECNFPPSA-N
XLogP13.72
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.79
LogP ≤ 513.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-6-methyl-2-phenyl-1H-indole;6-methyl-2-phenyl-3-[(1S)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;1,1,1-trifluoroethane?
The IUPAC name of 3-(furan-2-ylmethyl)-6-methyl-2-phenyl-1H-indole;6-methyl-2-phenyl-3-[(1S)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;1,1,1-trifluoroethane (CID 145022360) is 3-(furan-2-ylmethyl)-6-methyl-2-phenyl-1H-indole;6-methyl-2-phenyl-3-[(1S)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;1,1,1-trifluoroethane.
What is the SMILES notation for 3-(furan-2-ylmethyl)-6-methyl-2-phenyl-1H-indole;6-methyl-2-phenyl-3-[(1S)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;1,1,1-trifluoroethane?
The canonical SMILES for 3-(furan-2-ylmethyl)-6-methyl-2-phenyl-1H-indole;6-methyl-2-phenyl-3-[(1S)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;1,1,1-trifluoroethane is CC(F)(F)F.Cc1ccc2c(Cc3ccco3)c(-c3ccccc3)[nH]c2c1.Cc1ccc2c([C@H](CC(F)(F)F)c3ccco3)c(-c3ccccc3)[nH]c2c1.
What is the InChIKey of 3-(furan-2-ylmethyl)-6-methyl-2-phenyl-1H-indole;6-methyl-2-phenyl-3-[(1S)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;1,1,1-trifluoroethane?
The InChIKey is KGELFPISEGTNJY-ZEECNFPPSA-N. The full InChI is InChI=1S/C22H18F3NO.C20H17NO.C2H3F3/c1-14-9-10-16-18(12-14)26-21(15-6-3-2-4-7-15)20(16)17(13-22(23,24)25)19-8-5-11-27-19;1-14-9-10-17-18(13-16-8-5-11-22-16)20(21-19(17)12-14)15-6-3-2-4-7-15;1-2(3,4)5/h2-12,17,26H,13H2,1H3;2-12,21H,13H2,1H3;1H3/t17-;;/m1../s1.
What are the key properties of 3-(furan-2-ylmethyl)-6-methyl-2-phenyl-1H-indole;6-methyl-2-phenyl-3-[(1S)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;1,1,1-trifluoroethane?
3-(furan-2-ylmethyl)-6-methyl-2-phenyl-1H-indole;6-methyl-2-phenyl-3-[(1S)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;1,1,1-trifluoroethane has a molecular weight of 740.79 g/mol, XLogP of 13.72, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-6-methyl-2-phenyl-1H-indole;6-methyl-2-phenyl-3-[(1S)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;1,1,1-trifluoroethane is sourced from PubChem (CID 145022360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).