2-[5-fluoro-2-methyl-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]indol-1-yl]acetic acid

C20H21FN2O3 — CID 52919030

IUPAC2-[5-fluoro-2-methyl-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]indol-1-yl]acetic acid
SMILESCc1c(Cc2ccc(=O)n(C(C)C)c2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C20H21FN2O3/c1-12(2)22-10-14(4-7-19(22)24)8-16-13(3)23(11-20(25)26)18-6-5-15(21)9-17(16)18/h4-7,9-10,12H,8,11H2,1-3H3,(H,25,26)
InChIKeyJTZZEYZGKLAZHB-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.51
Rot. Bonds5

About 2-[5-fluoro-2-methyl-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]indol-1-yl]acetic acid (PubChem CID 52919030) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]indol-1-yl]acetic acid
PubChem CID52919030
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name2-[5-fluoro-2-methyl-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]indol-1-yl]acetic acid
SMILESCc1c(Cc2ccc(=O)n(C(C)C)c2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C20H21FN2O3/c1-12(2)22-10-14(4-7-19(22)24)8-16-13(3)23(11-20(25)26)18-6-5-15(21)9-17(16)18/h4-7,9-10,12H,8,11H2,1-3H3,(H,25,26)
InChIKeyJTZZEYZGKLAZHB-UHFFFAOYSA-N
XLogP3.51
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-fluoro-2-methyl-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]indol-1-yl]acetic acid (CID 52919030) is 2-[5-fluoro-2-methyl-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]indol-1-yl]acetic acid is Cc1c(Cc2ccc(=O)n(C(C)C)c2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]indol-1-yl]acetic acid?
The InChIKey is JTZZEYZGKLAZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-12(2)22-10-14(4-7-19(22)24)8-16-13(3)23(11-20(25)26)18-6-5-15(21)9-17(16)18/h4-7,9-10,12H,8,11H2,1-3H3,(H,25,26).
What are the key properties of 2-[5-fluoro-2-methyl-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]indol-1-yl]acetic acid has a molecular weight of 356.40 g/mol, XLogP of 3.51, 5 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-[(6-oxo-1-propan-2-yl-3-pyridinyl)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 52919030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).