methyl 4-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoate

C22H22ClN3O5S — CID 142783994

IUPACmethyl 4-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoate
SMILESCOC(=O)CCCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)CCN2C(C)=O
InChIInChI=1S/C22H22ClN3O5S/c1-14(27)25-11-10-15-12-17(6-7-19(15)25)32(29,30)26-16(4-3-5-22(28)31-2)13-18-20(26)8-9-21(23)24-18/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyUKBOADAYTLXJGX-UHFFFAOYSA-N
MW475.95 g/mol
LogP3.33
Rot. Bonds6

About methyl 4-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoate

methyl 4-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoate (PubChem CID 142783994) has the molecular formula C22H22ClN3O5S and a molecular weight of 475.95 g/mol. Its IUPAC name is methyl 4-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoate
PubChem CID142783994
Molecular FormulaC22H22ClN3O5S
Molecular Weight475.95 g/mol
Exact Mass475.10
IUPAC Namemethyl 4-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoate
SMILESCOC(=O)CCCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)CCN2C(C)=O
InChIInChI=1S/C22H22ClN3O5S/c1-14(27)25-11-10-15-12-17(6-7-19(15)25)32(29,30)26-16(4-3-5-22(28)31-2)13-18-20(26)8-9-21(23)24-18/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyUKBOADAYTLXJGX-UHFFFAOYSA-N
XLogP3.33
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 53.33
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-[5-chloro-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 142783950
methyl 4-[5-chloro-1-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)indol-2-yl]butanoate
CID 68677049
methyl 4-[1-(1-acetylindol-5-yl)sulfonyl-5-chloroindol-2-yl]butanoate
CID 68675957
4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87538082
1-acetyl-N-hydroxy-2,3-dihydroindole-5-sulfonamide
CID 82088952
methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxobutanoate
CID 82347038
methyl 4-[5-(2,3-dihydroindol-1-ylsulfonyl)-2,3-dihydroindol-1-yl]-4-oxobutanoate
CID 3243580
1-[5-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 110657914
1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoate?
The IUPAC name of methyl 4-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoate (CID 142783994) is methyl 4-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoate.
What is the SMILES notation for methyl 4-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoate?
The canonical SMILES for methyl 4-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoate is COC(=O)CCCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)CCN2C(C)=O.
What is the InChIKey of methyl 4-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoate?
The InChIKey is UKBOADAYTLXJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5S/c1-14(27)25-11-10-15-12-17(6-7-19(15)25)32(29,30)26-16(4-3-5-22(28)31-2)13-18-20(26)8-9-21(23)24-18/h6-9,12-13H,3-5,10-11H2,1-2H3.
What are the key properties of methyl 4-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoate?
methyl 4-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoate has a molecular weight of 475.95 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoate is sourced from PubChem (CID 142783994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).