2-cyano-2-[5-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetic acid

C19H15FN2O4 — CID 10959153

IUPAC2-cyano-2-[5-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetic acid
SMILESCOc1ccc(CN2C(=O)C(C(C#N)C(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C19H15FN2O4/c1-26-13-5-2-11(3-6-13)10-22-16-7-4-12(20)8-14(16)17(18(22)23)15(9-21)19(24)25/h2-8,15,17H,10H2,1H3,(H,24,25)
InChIKeyAMJKSWMIEPADRT-UHFFFAOYSA-N
MW354.34 g/mol
LogP2.69
Rot. Bonds5

About 2-cyano-2-[5-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetic acid

2-cyano-2-[5-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetic acid (PubChem CID 10959153) has the molecular formula C19H15FN2O4 and a molecular weight of 354.34 g/mol. Its IUPAC name is 2-cyano-2-[5-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-cyano-2-[5-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetic acid
PubChem CID10959153
Molecular FormulaC19H15FN2O4
Molecular Weight354.34 g/mol
Exact Mass354.10
IUPAC Name2-cyano-2-[5-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetic acid
SMILESCOc1ccc(CN2C(=O)C(C(C#N)C(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C19H15FN2O4/c1-26-13-5-2-11(3-6-13)10-22-16-7-4-12(20)8-14(16)17(18(22)23)15(9-21)19(24)25/h2-8,15,17H,10H2,1H3,(H,24,25)
InChIKeyAMJKSWMIEPADRT-UHFFFAOYSA-N
XLogP2.69
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[5-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetic acid?
The IUPAC name of 2-cyano-2-[5-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetic acid (CID 10959153) is 2-cyano-2-[5-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-cyano-2-[5-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetic acid?
The canonical SMILES for 2-cyano-2-[5-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetic acid is COc1ccc(CN2C(=O)C(C(C#N)C(=O)O)c3cc(F)ccc32)cc1.
What is the InChIKey of 2-cyano-2-[5-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetic acid?
The InChIKey is AMJKSWMIEPADRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O4/c1-26-13-5-2-11(3-6-13)10-22-16-7-4-12(20)8-14(16)17(18(22)23)15(9-21)19(24)25/h2-8,15,17H,10H2,1H3,(H,24,25).
What are the key properties of 2-cyano-2-[5-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetic acid?
2-cyano-2-[5-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetic acid has a molecular weight of 354.34 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[5-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetic acid is sourced from PubChem (CID 10959153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).