methyl 2-[4-[[5-ethylsulfonyl-2-(1H-indol-5-yl)pyrimidin-4-yl]amino]-2-fluorophenyl]acetate

C23H21FN4O4S — CID 176913356

IUPACmethyl 2-[4-[[5-ethylsulfonyl-2-(1H-indol-5-yl)pyrimidin-4-yl]amino]-2-fluorophenyl]acetate
SMILESCCS(=O)(=O)c1cnc(-c2ccc3[nH]ccc3c2)nc1Nc1ccc(CC(=O)OC)c(F)c1
InChIInChI=1S/C23H21FN4O4S/c1-3-33(30,31)20-13-26-22(16-5-7-19-15(10-16)8-9-25-19)28-23(20)27-17-6-4-14(18(24)12-17)11-21(29)32-2/h4-10,12-13,25H,3,11H2,1-2H3,(H,26,27,28)
InChIKeyFVDYIVZUSNPRJU-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.02
Rot. Bonds7

About methyl 2-[4-[[5-ethylsulfonyl-2-(1H-indol-5-yl)pyrimidin-4-yl]amino]-2-fluorophenyl]acetate

methyl 2-[4-[[5-ethylsulfonyl-2-(1H-indol-5-yl)pyrimidin-4-yl]amino]-2-fluorophenyl]acetate (PubChem CID 176913356) has the molecular formula C23H21FN4O4S and a molecular weight of 468.51 g/mol. Its IUPAC name is methyl 2-[4-[[5-ethylsulfonyl-2-(1H-indol-5-yl)pyrimidin-4-yl]amino]-2-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[5-ethylsulfonyl-2-(1H-indol-5-yl)pyrimidin-4-yl]amino]-2-fluorophenyl]acetate
PubChem CID176913356
Molecular FormulaC23H21FN4O4S
Molecular Weight468.51 g/mol
Exact Mass468.13
IUPAC Namemethyl 2-[4-[[5-ethylsulfonyl-2-(1H-indol-5-yl)pyrimidin-4-yl]amino]-2-fluorophenyl]acetate
SMILESCCS(=O)(=O)c1cnc(-c2ccc3[nH]ccc3c2)nc1Nc1ccc(CC(=O)OC)c(F)c1
InChIInChI=1S/C23H21FN4O4S/c1-3-33(30,31)20-13-26-22(16-5-7-19-15(10-16)8-9-25-19)28-23(20)27-17-6-4-14(18(24)12-17)11-21(29)32-2/h4-10,12-13,25H,3,11H2,1-2H3,(H,26,27,28)
InChIKeyFVDYIVZUSNPRJU-UHFFFAOYSA-N
XLogP4.02
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[[5-ethylsulfonyl-2-(1H-indol-5-yl)pyrimidin-4-yl]amino]-2-fluorophenyl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[5-ethylsulfonyl-2-(1H-indol-5-yl)pyrimidin-4-yl]amino]-2-fluorophenyl]acetate?
The IUPAC name of methyl 2-[4-[[5-ethylsulfonyl-2-(1H-indol-5-yl)pyrimidin-4-yl]amino]-2-fluorophenyl]acetate (CID 176913356) is methyl 2-[4-[[5-ethylsulfonyl-2-(1H-indol-5-yl)pyrimidin-4-yl]amino]-2-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[5-ethylsulfonyl-2-(1H-indol-5-yl)pyrimidin-4-yl]amino]-2-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[4-[[5-ethylsulfonyl-2-(1H-indol-5-yl)pyrimidin-4-yl]amino]-2-fluorophenyl]acetate is CCS(=O)(=O)c1cnc(-c2ccc3[nH]ccc3c2)nc1Nc1ccc(CC(=O)OC)c(F)c1.
What is the InChIKey of methyl 2-[4-[[5-ethylsulfonyl-2-(1H-indol-5-yl)pyrimidin-4-yl]amino]-2-fluorophenyl]acetate?
The InChIKey is FVDYIVZUSNPRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4S/c1-3-33(30,31)20-13-26-22(16-5-7-19-15(10-16)8-9-25-19)28-23(20)27-17-6-4-14(18(24)12-17)11-21(29)32-2/h4-10,12-13,25H,3,11H2,1-2H3,(H,26,27,28).
What are the key properties of methyl 2-[4-[[5-ethylsulfonyl-2-(1H-indol-5-yl)pyrimidin-4-yl]amino]-2-fluorophenyl]acetate?
methyl 2-[4-[[5-ethylsulfonyl-2-(1H-indol-5-yl)pyrimidin-4-yl]amino]-2-fluorophenyl]acetate has a molecular weight of 468.51 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[5-ethylsulfonyl-2-(1H-indol-5-yl)pyrimidin-4-yl]amino]-2-fluorophenyl]acetate is sourced from PubChem (CID 176913356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).