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

C18H16ClIN2O4S — CID 141163498

IUPACmethyl 4-[5-chloro-1-(4-iodophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
SMILESCOC(=O)CCCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C18H16ClIN2O4S/c1-26-18(23)4-2-3-13-11-15-16(9-10-17(19)21-15)22(13)27(24,25)14-7-5-12(20)6-8-14/h5-11H,2-4H2,1H3
InChIKeyCCHCXKXWDKXENQ-UHFFFAOYSA-N
MW518.76 g/mol
LogP4.03
Rot. Bonds6

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

methyl 4-[5-chloro-1-(4-iodophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate (PubChem CID 141163498) has the molecular formula C18H16ClIN2O4S and a molecular weight of 518.76 g/mol. Its IUPAC name is methyl 4-[5-chloro-1-(4-iodophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-chloro-1-(4-iodophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
PubChem CID141163498
Molecular FormulaC18H16ClIN2O4S
Molecular Weight518.76 g/mol
Exact Mass517.96
IUPAC Namemethyl 4-[5-chloro-1-(4-iodophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
SMILESCOC(=O)CCCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C18H16ClIN2O4S/c1-26-18(23)4-2-3-13-11-15-16(9-10-17(19)21-15)22(13)27(24,25)14-7-5-12(20)6-8-14/h5-11H,2-4H2,1H3
InChIKeyCCHCXKXWDKXENQ-UHFFFAOYSA-N
XLogP4.03
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.76
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 142783961
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
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
4-[5-chloro-1-(3,5-dimethoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87538398
sodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate
CID 141163484
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-chloro-1-(4-iodophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate?
The IUPAC name of methyl 4-[5-chloro-1-(4-iodophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate (CID 141163498) is methyl 4-[5-chloro-1-(4-iodophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate.
What is the SMILES notation for methyl 4-[5-chloro-1-(4-iodophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate?
The canonical SMILES for methyl 4-[5-chloro-1-(4-iodophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate is COC(=O)CCCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccc(I)cc1.
What is the InChIKey of methyl 4-[5-chloro-1-(4-iodophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate?
The InChIKey is CCHCXKXWDKXENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClIN2O4S/c1-26-18(23)4-2-3-13-11-15-16(9-10-17(19)21-15)22(13)27(24,25)14-7-5-12(20)6-8-14/h5-11H,2-4H2,1H3.
What are the key properties of methyl 4-[5-chloro-1-(4-iodophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate?
methyl 4-[5-chloro-1-(4-iodophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate has a molecular weight of 518.76 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-chloro-1-(4-iodophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate is sourced from PubChem (CID 141163498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).