3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-2-yl)methyl]aniline

C33H26F3N3 — CID 45272392

IUPAC3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-2-yl)methyl]aniline
SMILESCn1c(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc2ccccc21
InChIInChI=1S/C33H26F3N3/c1-39-27(19-23-11-5-6-16-30(23)39)21-37-26-13-7-12-24(18-26)31-25(17-22-9-3-2-4-10-22)20-38-32-28(31)14-8-15-29(32)33(34,35)36/h2-16,18-20,37H,17,21H2,1H3
InChIKeyMJGWHEJLSWUCNL-UHFFFAOYSA-N
MW521.59 g/mol
LogP8.62
Rot. Bonds6

About 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-2-yl)methyl]aniline

3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-2-yl)methyl]aniline (PubChem CID 45272392) has the molecular formula C33H26F3N3 and a molecular weight of 521.59 g/mol. Its IUPAC name is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-2-yl)methyl]aniline
PubChem CID45272392
Molecular FormulaC33H26F3N3
Molecular Weight521.59 g/mol
Exact Mass521.21
IUPAC Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-2-yl)methyl]aniline
SMILESCn1c(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc2ccccc21
InChIInChI=1S/C33H26F3N3/c1-39-27(19-23-11-5-6-16-30(23)39)21-37-26-13-7-12-24(18-26)31-25(17-22-9-3-2-4-10-22)20-38-32-28(31)14-8-15-29(32)33(34,35)36/h2-16,18-20,37H,17,21H2,1H3
InChIKeyMJGWHEJLSWUCNL-UHFFFAOYSA-N
XLogP8.62
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-2-yl)methyl]aniline?
The IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-2-yl)methyl]aniline (CID 45272392) is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-2-yl)methyl]aniline.
What is the SMILES notation for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-2-yl)methyl]aniline?
The canonical SMILES for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-2-yl)methyl]aniline is Cn1c(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc2ccccc21.
What is the InChIKey of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-2-yl)methyl]aniline?
The InChIKey is MJGWHEJLSWUCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N3/c1-39-27(19-23-11-5-6-16-30(23)39)21-37-26-13-7-12-24(18-26)31-25(17-22-9-3-2-4-10-22)20-38-32-28(31)14-8-15-29(32)33(34,35)36/h2-16,18-20,37H,17,21H2,1H3.
What are the key properties of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-2-yl)methyl]aniline?
3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-2-yl)methyl]aniline has a molecular weight of 521.59 g/mol, XLogP of 8.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-2-yl)methyl]aniline is sourced from PubChem (CID 45272392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).