methyl 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate

C25H25N3O4S — CID 135275412

IUPACmethyl 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(Oc2ccnc3c2c(C)cn3S(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H25N3O4S/c1-16-4-10-20(11-5-16)33(30)28-15-17(2)23-22(12-13-27-24(23)28)32-19-8-6-18(7-9-19)14-21(26)25(29)31-3/h4-13,15,21H,14,26H2,1-3H3
InChIKeyABYJDSTVNWNSES-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.06
Rot. Bonds7

About methyl 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate

methyl 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate (PubChem CID 135275412) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is methyl 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate
PubChem CID135275412
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Namemethyl 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(Oc2ccnc3c2c(C)cn3S(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H25N3O4S/c1-16-4-10-20(11-5-16)33(30)28-15-17(2)23-22(12-13-27-24(23)28)32-19-8-6-18(7-9-19)14-21(26)25(29)31-3/h4-13,15,21H,14,26H2,1-3H3
InChIKeyABYJDSTVNWNSES-UHFFFAOYSA-N
XLogP4.06
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate 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-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate (CID 135275412) is methyl 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate is COC(=O)C(N)Cc1ccc(Oc2ccnc3c2c(C)cn3S(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate?
The InChIKey is ABYJDSTVNWNSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-16-4-10-20(11-5-16)33(30)28-15-17(2)23-22(12-13-27-24(23)28)32-19-8-6-18(7-9-19)14-21(26)25(29)31-3/h4-13,15,21H,14,26H2,1-3H3.
What are the key properties of methyl 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate?
methyl 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate has a molecular weight of 463.56 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate is sourced from PubChem (CID 135275412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).