1-(3,4-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]indole;1,2-diphenylindole

C43H33F3N2O2 — CID 157089478

IUPAC1-(3,4-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]indole;1,2-diphenylindole
SMILESCOc1ccc(-n2c(-c3ccc(C(F)(F)F)cc3)cc3ccccc32)cc1OC.c1ccc(-c2cc3ccccc3n2-c2ccccc2)cc1
InChIInChI=1S/C23H18F3NO2.C20H15N/c1-28-21-12-11-18(14-22(21)29-2)27-19-6-4-3-5-16(19)13-20(27)15-7-9-17(10-8-15)23(24,25)26;1-3-9-16(10-4-1)20-15-17-11-7-8-14-19(17)21(20)18-12-5-2-6-13-18/h3-14H,1-2H3;1-15H
InChIKeyAEMNDGHKDMWMQT-UHFFFAOYSA-N
MW666.74 g/mol
LogP11.63
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]indole;1,2-diphenylindole

1-(3,4-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]indole;1,2-diphenylindole (PubChem CID 157089478) has the molecular formula C43H33F3N2O2 and a molecular weight of 666.74 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]indole;1,2-diphenylindole.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]indole;1,2-diphenylindole
PubChem CID157089478
Molecular FormulaC43H33F3N2O2
Molecular Weight666.74 g/mol
Exact Mass666.25
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]indole;1,2-diphenylindole
SMILESCOc1ccc(-n2c(-c3ccc(C(F)(F)F)cc3)cc3ccccc32)cc1OC.c1ccc(-c2cc3ccccc3n2-c2ccccc2)cc1
InChIInChI=1S/C23H18F3NO2.C20H15N/c1-28-21-12-11-18(14-22(21)29-2)27-19-6-4-3-5-16(19)13-20(27)15-7-9-17(10-8-15)23(24,25)26;1-3-9-16(10-4-1)20-15-17-11-7-8-14-19(17)21(20)18-12-5-2-6-13-18/h3-14H,1-2H3;1-15H
InChIKeyAEMNDGHKDMWMQT-UHFFFAOYSA-N
XLogP11.63
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.74
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]indole;1,2-diphenylindole?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]indole;1,2-diphenylindole (CID 157089478) is 1-(3,4-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]indole;1,2-diphenylindole.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]indole;1,2-diphenylindole?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]indole;1,2-diphenylindole is COc1ccc(-n2c(-c3ccc(C(F)(F)F)cc3)cc3ccccc32)cc1OC.c1ccc(-c2cc3ccccc3n2-c2ccccc2)cc1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]indole;1,2-diphenylindole?
The InChIKey is AEMNDGHKDMWMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO2.C20H15N/c1-28-21-12-11-18(14-22(21)29-2)27-19-6-4-3-5-16(19)13-20(27)15-7-9-17(10-8-15)23(24,25)26;1-3-9-16(10-4-1)20-15-17-11-7-8-14-19(17)21(20)18-12-5-2-6-13-18/h3-14H,1-2H3;1-15H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]indole;1,2-diphenylindole?
1-(3,4-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]indole;1,2-diphenylindole has a molecular weight of 666.74 g/mol, XLogP of 11.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]indole;1,2-diphenylindole is sourced from PubChem (CID 157089478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).