2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]indol-1-yl]acetic acid

C26H22FN3O3 — CID 130422518

IUPAC2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]indol-1-yl]acetic acid
SMILESCc1c(C2=CCCN(C(=O)c3ccc4ccccc4n3)C2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C26H22FN3O3/c1-16-25(20-13-19(27)9-11-23(20)30(16)15-24(31)32)18-6-4-12-29(14-18)26(33)22-10-8-17-5-2-3-7-21(17)28-22/h2-3,5-11,13H,4,12,14-15H2,1H3,(H,31,32)
InChIKeyHDRCZMUFEUKQCT-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.65
Rot. Bonds4

About 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]indol-1-yl]acetic acid (PubChem CID 130422518) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]indol-1-yl]acetic acid
PubChem CID130422518
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Name2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]indol-1-yl]acetic acid
SMILESCc1c(C2=CCCN(C(=O)c3ccc4ccccc4n3)C2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C26H22FN3O3/c1-16-25(20-13-19(27)9-11-23(20)30(16)15-24(31)32)18-6-4-12-29(14-18)26(33)22-10-8-17-5-2-3-7-21(17)28-22/h2-3,5-11,13H,4,12,14-15H2,1H3,(H,31,32)
InChIKeyHDRCZMUFEUKQCT-UHFFFAOYSA-N
XLogP4.65
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]indol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

OC-000459
CID 11462174
Setipiprant
CID 49843471
6-fluoro-9-methyl-2-phenyl-4-(pyrrolidin-1-yl-carbonyl)-2,9-dihydro-1H-pyrido(3,4-b)indol-1-one
CID 9908378
Tarazepide
CID 10343641
Rosettacin
CID 24813913
2-[2-benzoyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11689895
2-(3-((1-(2,3-Difluorobenzyl)-6-oxo-1,6-dihydropyridin-3-yl)methyl)-5-fluoro-2-methyl-1H-indol-1-yl)acetic acid
CID 52919031
2-(3-((1-(2,4-difluorobenzyl)-6-oxo-1,6-dihydropyridazin-3-yl)methyl)-5-fluoro-2-methyl-1H-indol-1-yl)acetic acid
CID 52920263
2-[5-Fluoro-2-methyl-3-[[6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-yl]methyl]indol-1-yl]acetic acid
CID 57505195
2-[5-Fluoro-2-methyl-3-[1-oxo-2-(4,4,4-trifluorobutyl)isoquinolin-4-yl]indol-1-yl]acetic acid
CID 57505254
3-fluoro-N-hydroxy-4-[(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)methyl]benzamide
CID 155598377
2-(4-methylpiperazine-1-carbonyl)-8H-benzo[c]indolo[3,2,1-ij][1,5]naphthyridin-8-one
CID 8016355

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]indol-1-yl]acetic acid (CID 130422518) is 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]indol-1-yl]acetic acid is Cc1c(C2=CCCN(C(=O)c3ccc4ccccc4n3)C2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]indol-1-yl]acetic acid?
The InChIKey is HDRCZMUFEUKQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-16-25(20-13-19(27)9-11-23(20)30(16)15-24(31)32)18-6-4-12-29(14-18)26(33)22-10-8-17-5-2-3-7-21(17)28-22/h2-3,5-11,13H,4,12,14-15H2,1H3,(H,31,32).
What are the key properties of 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]indol-1-yl]acetic acid has a molecular weight of 443.48 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[1-(quinoline-2-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 130422518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).