7-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-3-carboxylic acid

C34H26F3N3O2 — CID 68978707

IUPAC7-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-3-carboxylic acid
SMILESCn1cc(C(=O)O)c2cccc(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)c21
InChIInChI=1S/C34H26F3N3O2/c1-40-20-27(33(41)42)25-12-7-15-29(32(25)40)38-18-22-10-5-11-23(17-22)30-24(16-21-8-3-2-4-9-21)19-39-31-26(30)13-6-14-28(31)34(35,36)37/h2-15,17,19-20,38H,16,18H2,1H3,(H,41,42)
InChIKeyLHVPUWWHQQMHIP-UHFFFAOYSA-N
MW565.60 g/mol
LogP8.31
Rot. Bonds7

About 7-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-3-carboxylic acid

7-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-3-carboxylic acid (PubChem CID 68978707) has the molecular formula C34H26F3N3O2 and a molecular weight of 565.60 g/mol. Its IUPAC name is 7-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name7-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-3-carboxylic acid
PubChem CID68978707
Molecular FormulaC34H26F3N3O2
Molecular Weight565.60 g/mol
Exact Mass565.20
IUPAC Name7-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-3-carboxylic acid
SMILESCn1cc(C(=O)O)c2cccc(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)c21
InChIInChI=1S/C34H26F3N3O2/c1-40-20-27(33(41)42)25-12-7-15-29(32(25)40)38-18-22-10-5-11-23(17-22)30-24(16-21-8-3-2-4-9-21)19-39-31-26(30)13-6-14-28(31)34(35,36)37/h2-15,17,19-20,38H,16,18H2,1H3,(H,41,42)
InChIKeyLHVPUWWHQQMHIP-UHFFFAOYSA-N
XLogP8.31
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-3-carboxylic acid?
The IUPAC name of 7-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-3-carboxylic acid (CID 68978707) is 7-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-3-carboxylic acid.
What is the SMILES notation for 7-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-3-carboxylic acid?
The canonical SMILES for 7-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-3-carboxylic acid is Cn1cc(C(=O)O)c2cccc(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)c21.
What is the InChIKey of 7-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-3-carboxylic acid?
The InChIKey is LHVPUWWHQQMHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F3N3O2/c1-40-20-27(33(41)42)25-12-7-15-29(32(25)40)38-18-22-10-5-11-23(17-22)30-24(16-21-8-3-2-4-9-21)19-39-31-26(30)13-6-14-28(31)34(35,36)37/h2-15,17,19-20,38H,16,18H2,1H3,(H,41,42).
What are the key properties of 7-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-3-carboxylic acid?
7-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-3-carboxylic acid has a molecular weight of 565.60 g/mol, XLogP of 8.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 68978707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).