propan-2-yl 2-cyano-2-[5-fluoro-1-[(4-methylphenyl)methyl]-2-oxo-3H-indol-3-yl]acetate

C22H21FN2O3 — CID 10385106

IUPACpropan-2-yl 2-cyano-2-[5-fluoro-1-[(4-methylphenyl)methyl]-2-oxo-3H-indol-3-yl]acetate
SMILESCc1ccc(CN2C(=O)C(C(C#N)C(=O)OC(C)C)c3cc(F)ccc32)cc1
InChIInChI=1S/C22H21FN2O3/c1-13(2)28-22(27)18(11-24)20-17-10-16(23)8-9-19(17)25(21(20)26)12-15-6-4-14(3)5-7-15/h4-10,13,18,20H,12H2,1-3H3
InChIKeyCCQSRLACHGHSKW-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.86
Rot. Bonds5

About propan-2-yl 2-cyano-2-[5-fluoro-1-[(4-methylphenyl)methyl]-2-oxo-3H-indol-3-yl]acetate

propan-2-yl 2-cyano-2-[5-fluoro-1-[(4-methylphenyl)methyl]-2-oxo-3H-indol-3-yl]acetate (PubChem CID 10385106) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is propan-2-yl 2-cyano-2-[5-fluoro-1-[(4-methylphenyl)methyl]-2-oxo-3H-indol-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-cyano-2-[5-fluoro-1-[(4-methylphenyl)methyl]-2-oxo-3H-indol-3-yl]acetate
PubChem CID10385106
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Namepropan-2-yl 2-cyano-2-[5-fluoro-1-[(4-methylphenyl)methyl]-2-oxo-3H-indol-3-yl]acetate
SMILESCc1ccc(CN2C(=O)C(C(C#N)C(=O)OC(C)C)c3cc(F)ccc32)cc1
InChIInChI=1S/C22H21FN2O3/c1-13(2)28-22(27)18(11-24)20-17-10-16(23)8-9-19(17)25(21(20)26)12-15-6-4-14(3)5-7-15/h4-10,13,18,20H,12H2,1-3H3
InChIKeyCCQSRLACHGHSKW-UHFFFAOYSA-N
XLogP3.86
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-cyano-2-[5-fluoro-1-[(4-methylphenyl)methyl]-2-oxo-3H-indol-3-yl]acetate?
The IUPAC name of propan-2-yl 2-cyano-2-[5-fluoro-1-[(4-methylphenyl)methyl]-2-oxo-3H-indol-3-yl]acetate (CID 10385106) is propan-2-yl 2-cyano-2-[5-fluoro-1-[(4-methylphenyl)methyl]-2-oxo-3H-indol-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-cyano-2-[5-fluoro-1-[(4-methylphenyl)methyl]-2-oxo-3H-indol-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-cyano-2-[5-fluoro-1-[(4-methylphenyl)methyl]-2-oxo-3H-indol-3-yl]acetate is Cc1ccc(CN2C(=O)C(C(C#N)C(=O)OC(C)C)c3cc(F)ccc32)cc1.
What is the InChIKey of propan-2-yl 2-cyano-2-[5-fluoro-1-[(4-methylphenyl)methyl]-2-oxo-3H-indol-3-yl]acetate?
The InChIKey is CCQSRLACHGHSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-13(2)28-22(27)18(11-24)20-17-10-16(23)8-9-19(17)25(21(20)26)12-15-6-4-14(3)5-7-15/h4-10,13,18,20H,12H2,1-3H3.
What are the key properties of propan-2-yl 2-cyano-2-[5-fluoro-1-[(4-methylphenyl)methyl]-2-oxo-3H-indol-3-yl]acetate?
propan-2-yl 2-cyano-2-[5-fluoro-1-[(4-methylphenyl)methyl]-2-oxo-3H-indol-3-yl]acetate has a molecular weight of 380.42 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-cyano-2-[5-fluoro-1-[(4-methylphenyl)methyl]-2-oxo-3H-indol-3-yl]acetate is sourced from PubChem (CID 10385106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).