3-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-1H-indole-6-carboxylic acid

C33H22F3N3O3 — CID 66913798

IUPAC3-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(CNc3cccc(-c4c(C(=O)c5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)c[nH]c2c1
InChIInChI=1S/C33H22F3N3O3/c34-33(35,36)27-11-5-10-25-29(26(18-39-30(25)27)31(40)19-6-2-1-3-7-19)20-8-4-9-23(14-20)37-16-22-17-38-28-15-21(32(41)42)12-13-24(22)28/h1-15,17-18,37-38H,16H2,(H,41,42)
InChIKeyGTPZPQNDCDMGAV-UHFFFAOYSA-N
MW565.55 g/mol
LogP7.94
Rot. Bonds7

About 3-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-1H-indole-6-carboxylic acid

3-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-1H-indole-6-carboxylic acid (PubChem CID 66913798) has the molecular formula C33H22F3N3O3 and a molecular weight of 565.55 g/mol. Its IUPAC name is 3-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-1H-indole-6-carboxylic acid
PubChem CID66913798
Molecular FormulaC33H22F3N3O3
Molecular Weight565.55 g/mol
Exact Mass565.16
IUPAC Name3-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(CNc3cccc(-c4c(C(=O)c5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)c[nH]c2c1
InChIInChI=1S/C33H22F3N3O3/c34-33(35,36)27-11-5-10-25-29(26(18-39-30(25)27)31(40)19-6-2-1-3-7-19)20-8-4-9-23(14-20)37-16-22-17-38-28-15-21(32(41)42)12-13-24(22)28/h1-15,17-18,37-38H,16H2,(H,41,42)
InChIKeyGTPZPQNDCDMGAV-UHFFFAOYSA-N
XLogP7.94
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-1H-indole-6-carboxylic acid?
The IUPAC name of 3-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-1H-indole-6-carboxylic acid (CID 66913798) is 3-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-1H-indole-6-carboxylic acid is O=C(O)c1ccc2c(CNc3cccc(-c4c(C(=O)c5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)c[nH]c2c1.
What is the InChIKey of 3-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-1H-indole-6-carboxylic acid?
The InChIKey is GTPZPQNDCDMGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F3N3O3/c34-33(35,36)27-11-5-10-25-29(26(18-39-30(25)27)31(40)19-6-2-1-3-7-19)20-8-4-9-23(14-20)37-16-22-17-38-28-15-21(32(41)42)12-13-24(22)28/h1-15,17-18,37-38H,16H2,(H,41,42).
What are the key properties of 3-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-1H-indole-6-carboxylic acid?
3-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-1H-indole-6-carboxylic acid has a molecular weight of 565.55 g/mol, XLogP of 7.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 66913798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).