methyl 1-[5-(4-cyclopropyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate

C23H20N4O3S — CID 118676928

IUPACmethyl 1-[5-(4-cyclopropyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(S(C)=O)cn(-c3ncc(-c4cc(C5CC5)ccn4)cn3)c2c1
InChIInChI=1S/C23H20N4O3S/c1-30-22(28)16-5-6-18-20(10-16)27(13-21(18)31(2)29)23-25-11-17(12-26-23)19-9-15(7-8-24-19)14-3-4-14/h5-14H,3-4H2,1-2H3
InChIKeyVGLUTNUBHUZWKU-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.88
Rot. Bonds5

About methyl 1-[5-(4-cyclopropyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate

methyl 1-[5-(4-cyclopropyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate (PubChem CID 118676928) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is methyl 1-[5-(4-cyclopropyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(4-cyclopropyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate
PubChem CID118676928
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Namemethyl 1-[5-(4-cyclopropyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(S(C)=O)cn(-c3ncc(-c4cc(C5CC5)ccn4)cn3)c2c1
InChIInChI=1S/C23H20N4O3S/c1-30-22(28)16-5-6-18-20(10-16)27(13-21(18)31(2)29)23-25-11-17(12-26-23)19-9-15(7-8-24-19)14-3-4-14/h5-14H,3-4H2,1-2H3
InChIKeyVGLUTNUBHUZWKU-UHFFFAOYSA-N
XLogP3.88
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(4-cyclopropyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate?
The IUPAC name of methyl 1-[5-(4-cyclopropyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate (CID 118676928) is methyl 1-[5-(4-cyclopropyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate.
What is the SMILES notation for methyl 1-[5-(4-cyclopropyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate?
The canonical SMILES for methyl 1-[5-(4-cyclopropyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate is COC(=O)c1ccc2c(S(C)=O)cn(-c3ncc(-c4cc(C5CC5)ccn4)cn3)c2c1.
What is the InChIKey of methyl 1-[5-(4-cyclopropyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate?
The InChIKey is VGLUTNUBHUZWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-30-22(28)16-5-6-18-20(10-16)27(13-21(18)31(2)29)23-25-11-17(12-26-23)19-9-15(7-8-24-19)14-3-4-14/h5-14H,3-4H2,1-2H3.
What are the key properties of methyl 1-[5-(4-cyclopropyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate?
methyl 1-[5-(4-cyclopropyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate has a molecular weight of 432.51 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(4-cyclopropyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxylate is sourced from PubChem (CID 118676928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).