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

C24H23N3O5S — CID 135261177

IUPACmethyl 2-amino-3-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(Oc2ccnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H23N3O5S/c1-16-3-9-19(10-4-16)33(29,30)27-14-12-20-22(11-13-26-23(20)27)32-18-7-5-17(6-8-18)15-21(25)24(28)31-2/h3-14,21H,15,25H2,1-2H3
InChIKeyZQSAVQRAHABEQJ-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.42
Rot. Bonds7

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

methyl 2-amino-3-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate (PubChem CID 135261177) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is methyl 2-amino-3-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate
PubChem CID135261177
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Namemethyl 2-amino-3-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(Oc2ccnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H23N3O5S/c1-16-3-9-19(10-4-16)33(29,30)27-14-12-20-22(11-13-26-23(20)27)32-18-7-5-17(6-8-18)15-21(25)24(28)31-2/h3-14,21H,15,25H2,1-2H3
InChIKeyZQSAVQRAHABEQJ-UHFFFAOYSA-N
XLogP3.42
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135261135
2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoic acid
CID 135260995
methyl 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate
CID 135275412
ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 135319162
methyl (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
CID 57362515
(2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 135261119
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl (2S)-2-amino-3-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]propanoate
CID 66719771
tert-butyl N-[(2S)-1-anilino-3-[3-fluoro-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate
CID 135273360
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]acetamide
CID 117074121
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate (CID 135261177) is methyl 2-amino-3-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate is COC(=O)C(N)Cc1ccc(Oc2ccnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 2-amino-3-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate?
The InChIKey is ZQSAVQRAHABEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-16-3-9-19(10-4-16)33(29,30)27-14-12-20-22(11-13-26-23(20)27)32-18-7-5-17(6-8-18)15-21(25)24(28)31-2/h3-14,21H,15,25H2,1-2H3.
What are the key properties of methyl 2-amino-3-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate?
methyl 2-amino-3-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate has a molecular weight of 465.53 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate is sourced from PubChem (CID 135261177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).