methyl 3-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzoate

C29H24N2O6S — CID 70964810

IUPACmethyl 3-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccc(OC)c(OC)c4)cc23)c1
InChIInChI=1S/C29H24N2O6S/c1-35-26-13-12-19(16-27(26)36-2)22-15-24-25(20-8-7-9-21(14-20)29(32)37-3)18-31(28(24)30-17-22)38(33,34)23-10-5-4-6-11-23/h4-18H,1-3H3
InChIKeyLZURHHQVOZPQKK-UHFFFAOYSA-N
MW528.59 g/mol
LogP5.41
Rot. Bonds7

About methyl 3-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzoate

methyl 3-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzoate (PubChem CID 70964810) has the molecular formula C29H24N2O6S and a molecular weight of 528.59 g/mol. Its IUPAC name is methyl 3-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzoate
PubChem CID70964810
Molecular FormulaC29H24N2O6S
Molecular Weight528.59 g/mol
Exact Mass528.14
IUPAC Namemethyl 3-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccc(OC)c(OC)c4)cc23)c1
InChIInChI=1S/C29H24N2O6S/c1-35-26-13-12-19(16-27(26)36-2)22-15-24-25(20-8-7-9-21(14-20)29(32)37-3)18-31(28(24)30-17-22)38(33,34)23-10-5-4-6-11-23/h4-18H,1-3H3
InChIKeyLZURHHQVOZPQKK-UHFFFAOYSA-N
XLogP5.41
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzoate?
The IUPAC name of methyl 3-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzoate (CID 70964810) is methyl 3-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzoate.
What is the SMILES notation for methyl 3-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzoate?
The canonical SMILES for methyl 3-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzoate is COC(=O)c1cccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccc(OC)c(OC)c4)cc23)c1.
What is the InChIKey of methyl 3-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzoate?
The InChIKey is LZURHHQVOZPQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O6S/c1-35-26-13-12-19(16-27(26)36-2)22-15-24-25(20-8-7-9-21(14-20)29(32)37-3)18-31(28(24)30-17-22)38(33,34)23-10-5-4-6-11-23/h4-18H,1-3H3.
What are the key properties of methyl 3-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzoate?
methyl 3-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzoate has a molecular weight of 528.59 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 70964810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).