2-[6-chloro-5-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid

C17H12ClFN2O3 — CID 18542237

IUPAC2-[6-chloro-5-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
SMILESCc1ccnc(C(=O)c2[nH]c3cc(Cl)c(F)cc3c2CC(=O)O)c1
InChIInChI=1S/C17H12ClFN2O3/c1-8-2-3-20-14(4-8)17(24)16-10(6-15(22)23)9-5-12(19)11(18)7-13(9)21-16/h2-5,7,21H,6H2,1H3,(H,22,23)
InChIKeyXXXVGINRZSHYHM-UHFFFAOYSA-N
MW346.75 g/mol
LogP3.52
Rot. Bonds4

About 2-[6-chloro-5-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid

2-[6-chloro-5-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid (PubChem CID 18542237) has the molecular formula C17H12ClFN2O3 and a molecular weight of 346.75 g/mol. Its IUPAC name is 2-[6-chloro-5-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-5-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
PubChem CID18542237
Molecular FormulaC17H12ClFN2O3
Molecular Weight346.75 g/mol
Exact Mass346.05
IUPAC Name2-[6-chloro-5-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
SMILESCc1ccnc(C(=O)c2[nH]c3cc(Cl)c(F)cc3c2CC(=O)O)c1
InChIInChI=1S/C17H12ClFN2O3/c1-8-2-3-20-14(4-8)17(24)16-10(6-15(22)23)9-5-12(19)11(18)7-13(9)21-16/h2-5,7,21H,6H2,1H3,(H,22,23)
InChIKeyXXXVGINRZSHYHM-UHFFFAOYSA-N
XLogP3.52
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-5-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid (CID 18542237) is 2-[6-chloro-5-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-5-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-5-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid is Cc1ccnc(C(=O)c2[nH]c3cc(Cl)c(F)cc3c2CC(=O)O)c1.
What is the InChIKey of 2-[6-chloro-5-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid?
The InChIKey is XXXVGINRZSHYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O3/c1-8-2-3-20-14(4-8)17(24)16-10(6-15(22)23)9-5-12(19)11(18)7-13(9)21-16/h2-5,7,21H,6H2,1H3,(H,22,23).
What are the key properties of 2-[6-chloro-5-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid?
2-[6-chloro-5-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid has a molecular weight of 346.75 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 18542237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).