methyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate

C20H22ClN3O4S — CID 142783961

IUPACmethyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
SMILESCOC(=O)CCCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C20H22ClN3O4S/c1-23(2)14-7-9-16(10-8-14)29(26,27)24-15(5-4-6-20(25)28-3)13-17-18(24)11-12-19(21)22-17/h7-13H,4-6H2,1-3H3
InChIKeyTXVCYTILFXLHKT-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.49
Rot. Bonds7

About methyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate

methyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate (PubChem CID 142783961) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is methyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
PubChem CID142783961
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC Namemethyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
SMILESCOC(=O)CCCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C20H22ClN3O4S/c1-23(2)14-7-9-16(10-8-14)29(26,27)24-15(5-4-6-20(25)28-3)13-17-18(24)11-12-19(21)22-17/h7-13H,4-6H2,1-3H3
InChIKeyTXVCYTILFXLHKT-UHFFFAOYSA-N
XLogP3.49
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[5-chloro-1-(4-iodophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 141163498
methyl 4-[5-chloro-1-(4-pyrrolidin-1-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 142783940
methyl 4-[5-chloro-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 141163481
methyl 4-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 142783994
4-[5-chloro-1-[2-chloro-4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87538521
methyl 4-[5-chloro-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 142783950
3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 86098647
4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87538442
4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87538082
4-[5-chloro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87537823
2-[[5-chloro-1-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
CID 87538349
methyl 4-[1-(1-acetylindol-5-yl)sulfonyl-5-chloroindol-2-yl]butanoate
CID 68675957

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate?
The IUPAC name of methyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate (CID 142783961) is methyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate.
What is the SMILES notation for methyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate?
The canonical SMILES for methyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate is COC(=O)CCCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of methyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate?
The InChIKey is TXVCYTILFXLHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-23(2)14-7-9-16(10-8-14)29(26,27)24-15(5-4-6-20(25)28-3)13-17-18(24)11-12-19(21)22-17/h7-13H,4-6H2,1-3H3.
What are the key properties of methyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate?
methyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate has a molecular weight of 435.93 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate is sourced from PubChem (CID 142783961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).