methyl 2-[2-(4-amino-3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-6-yl]propanoate

C24H22ClN3O5S — CID 170314861

IUPACmethyl 2-[2-(4-amino-3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-6-yl]propanoate
SMILESCOC(=O)C(C)n1ccc2cc(-c3ccc(N)c(Cl)c3)n(S(=O)(=O)c3ccc(C)cc3)c2c1=O
InChIInChI=1S/C24H22ClN3O5S/c1-14-4-7-18(8-5-14)34(31,32)28-21(16-6-9-20(26)19(25)12-16)13-17-10-11-27(23(29)22(17)28)15(2)24(30)33-3/h4-13,15H,26H2,1-3H3
InChIKeySYFZGRDYHISUCN-UHFFFAOYSA-N
MW499.98 g/mol
LogP3.99
Rot. Bonds5

About methyl 2-[2-(4-amino-3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-6-yl]propanoate

methyl 2-[2-(4-amino-3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-6-yl]propanoate (PubChem CID 170314861) has the molecular formula C24H22ClN3O5S and a molecular weight of 499.98 g/mol. Its IUPAC name is methyl 2-[2-(4-amino-3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-amino-3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-6-yl]propanoate
PubChem CID170314861
Molecular FormulaC24H22ClN3O5S
Molecular Weight499.98 g/mol
Exact Mass499.10
IUPAC Namemethyl 2-[2-(4-amino-3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-6-yl]propanoate
SMILESCOC(=O)C(C)n1ccc2cc(-c3ccc(N)c(Cl)c3)n(S(=O)(=O)c3ccc(C)cc3)c2c1=O
InChIInChI=1S/C24H22ClN3O5S/c1-14-4-7-18(8-5-14)34(31,32)28-21(16-6-9-20(26)19(25)12-16)13-17-10-11-27(23(29)22(17)28)15(2)24(30)33-3/h4-13,15H,26H2,1-3H3
InChIKeySYFZGRDYHISUCN-UHFFFAOYSA-N
XLogP3.99
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(7-chloroindol-1-yl)propanoate
CID 103474207
6-methyl-1-(4-methylphenyl)sulfonyl-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-c]pyridin-7-one
CID 172834906
2-[2-(4-amino-3-chlorophenyl)-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]propanamide
CID 170314826
1-(4-amino-3-chlorophenyl)-3-(4-methylphenyl)urea
CID 82862192
methyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate
CID 150155715
methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate
CID 139561572
methyl 2-[2-(4-chlorophenyl)imidazol-1-yl]propanoate
CID 82561216
methyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate
CID 129352639
methyl (2S)-2-(5-bromoindol-1-yl)propanoate
CID 118001554
methyl (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
CID 57362515
2-(3,5-dichloro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylimidazole
CID 110532647
2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylindole
CID 139694978

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-amino-3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-6-yl]propanoate?
The IUPAC name of methyl 2-[2-(4-amino-3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-6-yl]propanoate (CID 170314861) is methyl 2-[2-(4-amino-3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-6-yl]propanoate.
What is the SMILES notation for methyl 2-[2-(4-amino-3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-6-yl]propanoate?
The canonical SMILES for methyl 2-[2-(4-amino-3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-6-yl]propanoate is COC(=O)C(C)n1ccc2cc(-c3ccc(N)c(Cl)c3)n(S(=O)(=O)c3ccc(C)cc3)c2c1=O.
What is the InChIKey of methyl 2-[2-(4-amino-3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-6-yl]propanoate?
The InChIKey is SYFZGRDYHISUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5S/c1-14-4-7-18(8-5-14)34(31,32)28-21(16-6-9-20(26)19(25)12-16)13-17-10-11-27(23(29)22(17)28)15(2)24(30)33-3/h4-13,15H,26H2,1-3H3.
What are the key properties of methyl 2-[2-(4-amino-3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-6-yl]propanoate?
methyl 2-[2-(4-amino-3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-6-yl]propanoate has a molecular weight of 499.98 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-amino-3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-6-yl]propanoate is sourced from PubChem (CID 170314861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).