3-[2-(methylamino)-3-pyridinyl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

C26H19F3N4O3 — CID 143773941

IUPAC3-[2-(methylamino)-3-pyridinyl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCNc1ncccc1-c1c(C(=O)O)n(Cc2cc3ccccc3[nH]c2=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C26H19F3N4O3/c1-30-23-17(6-4-10-31-23)21-18-12-16(26(27,28)29)8-9-20(18)33(22(21)25(35)36)13-15-11-14-5-2-3-7-19(14)32-24(15)34/h2-12H,13H2,1H3,(H,30,31)(H,32,34)(H,35,36)
InChIKeyRAUYOMYOEFUXSK-UHFFFAOYSA-N
MW492.46 g/mol
LogP5.35
Rot. Bonds5

About 3-[2-(methylamino)-3-pyridinyl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

3-[2-(methylamino)-3-pyridinyl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 143773941) has the molecular formula C26H19F3N4O3 and a molecular weight of 492.46 g/mol. Its IUPAC name is 3-[2-(methylamino)-3-pyridinyl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(methylamino)-3-pyridinyl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID143773941
Molecular FormulaC26H19F3N4O3
Molecular Weight492.46 g/mol
Exact Mass492.14
IUPAC Name3-[2-(methylamino)-3-pyridinyl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCNc1ncccc1-c1c(C(=O)O)n(Cc2cc3ccccc3[nH]c2=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C26H19F3N4O3/c1-30-23-17(6-4-10-31-23)21-18-12-16(26(27,28)29)8-9-20(18)33(22(21)25(35)36)13-15-11-14-5-2-3-7-19(14)32-24(15)34/h2-12H,13H2,1H3,(H,30,31)(H,32,34)(H,35,36)
InChIKeyRAUYOMYOEFUXSK-UHFFFAOYSA-N
XLogP5.35
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[2-(methylamino)-3-pyridinyl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid with MolForge

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Related Compounds

1-[(2-Aminopyridin-4-Yl)methyl]-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-5-(Trifluoromethyl)-1h-Indole-2-Carboxylic Acid
CID 53346500
1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 25226554
1-[(2-amino-4-pyridyl)methyl]-5-ethynyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 25226740
1-[(2,4-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 56658429
1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pteridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 56661910
1-[(2-amino-4-pyridyl)methyl]-5-cyclopropyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 56950587
5-acetyl-1-[(2-amino-4-pyridyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 56950712
1-(o-tolylmethyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 56950853
1-[(2-fluoro-3-methyl-phenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 56950856
5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 56950983
1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 56950984
1-[(4-chloro-3-quinolyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58241015

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)-3-pyridinyl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 3-[2-(methylamino)-3-pyridinyl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (CID 143773941) is 3-[2-(methylamino)-3-pyridinyl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(methylamino)-3-pyridinyl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 3-[2-(methylamino)-3-pyridinyl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is CNc1ncccc1-c1c(C(=O)O)n(Cc2cc3ccccc3[nH]c2=O)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 3-[2-(methylamino)-3-pyridinyl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is RAUYOMYOEFUXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O3/c1-30-23-17(6-4-10-31-23)21-18-12-16(26(27,28)29)8-9-20(18)33(22(21)25(35)36)13-15-11-14-5-2-3-7-19(14)32-24(15)34/h2-12H,13H2,1H3,(H,30,31)(H,32,34)(H,35,36).
What are the key properties of 3-[2-(methylamino)-3-pyridinyl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
3-[2-(methylamino)-3-pyridinyl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 492.46 g/mol, XLogP of 5.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)-3-pyridinyl]-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 143773941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).