N-(1H-indol-5-ylmethyl)-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]aniline

C31H22F3N3 — CID 66914317

IUPACN-(1H-indol-5-ylmethyl)-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]aniline
SMILESFC(F)(F)c1cccc2c(-c3cccc(NCc4ccc5[nH]ccc5c4)c3)c(-c3ccccc3)cnc12
InChIInChI=1S/C31H22F3N3/c32-31(33,34)27-11-5-10-25-29(26(19-37-30(25)27)21-6-2-1-3-7-21)23-8-4-9-24(17-23)36-18-20-12-13-28-22(16-20)14-15-35-28/h1-17,19,35-36H,18H2
InChIKeyHSGBCWPHZVVGLN-UHFFFAOYSA-N
MW493.53 g/mol
LogP8.68
Rot. Bonds5

About N-(1H-indol-5-ylmethyl)-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]aniline

N-(1H-indol-5-ylmethyl)-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]aniline (PubChem CID 66914317) has the molecular formula C31H22F3N3 and a molecular weight of 493.53 g/mol. Its IUPAC name is N-(1H-indol-5-ylmethyl)-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]aniline.

Molecular Properties

Compound NameN-(1H-indol-5-ylmethyl)-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]aniline
PubChem CID66914317
Molecular FormulaC31H22F3N3
Molecular Weight493.53 g/mol
Exact Mass493.18
IUPAC NameN-(1H-indol-5-ylmethyl)-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]aniline
SMILESFC(F)(F)c1cccc2c(-c3cccc(NCc4ccc5[nH]ccc5c4)c3)c(-c3ccccc3)cnc12
InChIInChI=1S/C31H22F3N3/c32-31(33,34)27-11-5-10-25-29(26(19-37-30(25)27)21-6-2-1-3-7-21)23-8-4-9-24(17-23)36-18-20-12-13-28-22(16-20)14-15-35-28/h1-17,19,35-36H,18H2
InChIKeyHSGBCWPHZVVGLN-UHFFFAOYSA-N
XLogP8.68
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-5-ylmethyl)-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]aniline?
The IUPAC name of N-(1H-indol-5-ylmethyl)-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]aniline (CID 66914317) is N-(1H-indol-5-ylmethyl)-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]aniline.
What is the SMILES notation for N-(1H-indol-5-ylmethyl)-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]aniline?
The canonical SMILES for N-(1H-indol-5-ylmethyl)-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]aniline is FC(F)(F)c1cccc2c(-c3cccc(NCc4ccc5[nH]ccc5c4)c3)c(-c3ccccc3)cnc12.
What is the InChIKey of N-(1H-indol-5-ylmethyl)-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]aniline?
The InChIKey is HSGBCWPHZVVGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3N3/c32-31(33,34)27-11-5-10-25-29(26(19-37-30(25)27)21-6-2-1-3-7-21)23-8-4-9-24(17-23)36-18-20-12-13-28-22(16-20)14-15-35-28/h1-17,19,35-36H,18H2.
What are the key properties of N-(1H-indol-5-ylmethyl)-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]aniline?
N-(1H-indol-5-ylmethyl)-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]aniline has a molecular weight of 493.53 g/mol, XLogP of 8.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-5-ylmethyl)-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]aniline is sourced from PubChem (CID 66914317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).