2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid

C28H22FN3O2 — CID 130433690

IUPAC2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid
SMILESC=C(Nc1cccc(-c2c(C)n(CC(=O)O)c3ccc(F)cc23)c1)c1ccc2ccccc2n1
InChIInChI=1S/C28H22FN3O2/c1-17(24-12-10-19-6-3-4-9-25(19)31-24)30-22-8-5-7-20(14-22)28-18(2)32(16-27(33)34)26-13-11-21(29)15-23(26)28/h3-15,30H,1,16H2,2H3,(H,33,34)
InChIKeyLDHWAMCRKMOBMT-UHFFFAOYSA-N
MW451.50 g/mol
LogP6.47
Rot. Bonds6

About 2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid (PubChem CID 130433690) has the molecular formula C28H22FN3O2 and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid
PubChem CID130433690
Molecular FormulaC28H22FN3O2
Molecular Weight451.50 g/mol
Exact Mass451.17
IUPAC Name2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid
SMILESC=C(Nc1cccc(-c2c(C)n(CC(=O)O)c3ccc(F)cc23)c1)c1ccc2ccccc2n1
InChIInChI=1S/C28H22FN3O2/c1-17(24-12-10-19-6-3-4-9-25(19)31-24)30-22-8-5-7-20(14-22)28-18(2)32(16-27(33)34)26-13-11-21(29)15-23(26)28/h3-15,30H,1,16H2,2H3,(H,33,34)
InChIKeyLDHWAMCRKMOBMT-UHFFFAOYSA-N
XLogP6.47
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetate
CID 24743480
2-[5-fluoro-3-[(8-hydroxyquinolin-2-yl)methyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(quinoxalin-2-ylmethyl)indol-1-yl]acetic acid
CID 158810185
2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid
CID 69457532
2-[3-(8-fluoroquinolin-2-yl)-2,5-dimethylindol-1-yl]acetic acid
CID 66652240
2-(2,5-dimethyl-3-quinolin-4-ylindol-1-yl)acetic acid
CID 10065219
2-[5-fluoro-2-methyl-3-(pyridin-3-ylsulfamoyl)indol-1-yl]acetic acid
CID 11314477
2-[5-fluoro-3-[fluoro(phenyl)sulfamoyl]-2-methylindol-1-yl]acetic acid
CID 91058598
2-[5-fluoro-3-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-methylindol-1-yl]acetic acid
CID 67160144
2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid
CID 67159554
2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[1-[3-(2-fluoro-4-methylphenyl)propanoyl]piperidin-4-yl]-2-methylindol-1-yl]acetic acid;bis(2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid)
CID 159650832
2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 1129852
3-fluoro-N-(3-quinolin-2-ylphenyl)benzamide
CID 46376278

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid (CID 130433690) is 2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid is C=C(Nc1cccc(-c2c(C)n(CC(=O)O)c3ccc(F)cc23)c1)c1ccc2ccccc2n1.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid?
The InChIKey is LDHWAMCRKMOBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O2/c1-17(24-12-10-19-6-3-4-9-25(19)31-24)30-22-8-5-7-20(14-22)28-18(2)32(16-27(33)34)26-13-11-21(29)15-23(26)28/h3-15,30H,1,16H2,2H3,(H,33,34).
What are the key properties of 2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid has a molecular weight of 451.50 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[3-(1-quinolin-2-ylethenylamino)phenyl]indol-1-yl]acetic acid is sourced from PubChem (CID 130433690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).