3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-7-yl)methyl]aniline

C33H26F3N3 — CID 45273258

IUPAC3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-7-yl)methyl]aniline
SMILESCn1ccc2cccc(CNc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)c21
InChIInChI=1S/C33H26F3N3/c1-39-17-16-23-10-5-12-25(32(23)39)20-37-27-13-6-11-24(19-27)30-26(18-22-8-3-2-4-9-22)21-38-31-28(30)14-7-15-29(31)33(34,35)36/h2-17,19,21,37H,18,20H2,1H3
InChIKeyIDEFAXMSWQNUAX-UHFFFAOYSA-N
MW521.59 g/mol
LogP8.62
Rot. Bonds6

About 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-7-yl)methyl]aniline

3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-7-yl)methyl]aniline (PubChem CID 45273258) 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-7-yl)methyl]aniline.

Molecular Properties

Compound Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-7-yl)methyl]aniline
PubChem CID45273258
Molecular FormulaC33H26F3N3
Molecular Weight521.59 g/mol
Exact Mass521.21
IUPAC Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-7-yl)methyl]aniline
SMILESCn1ccc2cccc(CNc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)c21
InChIInChI=1S/C33H26F3N3/c1-39-17-16-23-10-5-12-25(32(23)39)20-37-27-13-6-11-24(19-27)30-26(18-22-8-3-2-4-9-22)21-38-31-28(30)14-7-15-29(31)33(34,35)36/h2-17,19,21,37H,18,20H2,1H3
InChIKeyIDEFAXMSWQNUAX-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-7-yl)methyl]aniline?
The IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-7-yl)methyl]aniline (CID 45273258) is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-7-yl)methyl]aniline.
What is the SMILES notation for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-7-yl)methyl]aniline?
The canonical SMILES for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-7-yl)methyl]aniline is Cn1ccc2cccc(CNc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)c21.
What is the InChIKey of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-7-yl)methyl]aniline?
The InChIKey is IDEFAXMSWQNUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N3/c1-39-17-16-23-10-5-12-25(32(23)39)20-37-27-13-6-11-24(19-27)30-26(18-22-8-3-2-4-9-22)21-38-31-28(30)14-7-15-29(31)33(34,35)36/h2-17,19,21,37H,18,20H2,1H3.
What are the key properties of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-7-yl)methyl]aniline?
3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(1-methylindol-7-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-7-yl)methyl]aniline is sourced from PubChem (CID 45273258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).