tert-butyl 3-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-5-yl]-2,2-dimethylpropanoate

C22H26N2O4S — CID 172609420

IUPACtert-butyl 3-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-5-yl]-2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Cc1cc2ccn(S(=O)(=O)c3ccccc3)c2cn1
InChIInChI=1S/C22H26N2O4S/c1-21(2,3)28-20(25)22(4,5)14-17-13-16-11-12-24(19(16)15-23-17)29(26,27)18-9-7-6-8-10-18/h6-13,15H,14H2,1-5H3
InChIKeyKPLPQCWCUNCDHY-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.18
Rot. Bonds5

About tert-butyl 3-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-5-yl]-2,2-dimethylpropanoate

tert-butyl 3-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-5-yl]-2,2-dimethylpropanoate (PubChem CID 172609420) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is tert-butyl 3-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-5-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-5-yl]-2,2-dimethylpropanoate
PubChem CID172609420
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Nametert-butyl 3-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-5-yl]-2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Cc1cc2ccn(S(=O)(=O)c3ccccc3)c2cn1
InChIInChI=1S/C22H26N2O4S/c1-21(2,3)28-20(25)22(4,5)14-17-13-16-11-12-24(19(16)15-23-17)29(26,27)18-9-7-6-8-10-18/h6-13,15H,14H2,1-5H3
InChIKeyKPLPQCWCUNCDHY-UHFFFAOYSA-N
XLogP4.18
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-5-yl]-2,2-dimethylpropanoate?
The IUPAC name of tert-butyl 3-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-5-yl]-2,2-dimethylpropanoate (CID 172609420) is tert-butyl 3-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-5-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for tert-butyl 3-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-5-yl]-2,2-dimethylpropanoate?
The canonical SMILES for tert-butyl 3-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-5-yl]-2,2-dimethylpropanoate is CC(C)(C)OC(=O)C(C)(C)Cc1cc2ccn(S(=O)(=O)c3ccccc3)c2cn1.
What is the InChIKey of tert-butyl 3-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-5-yl]-2,2-dimethylpropanoate?
The InChIKey is KPLPQCWCUNCDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-21(2,3)28-20(25)22(4,5)14-17-13-16-11-12-24(19(16)15-23-17)29(26,27)18-9-7-6-8-10-18/h6-13,15H,14H2,1-5H3.
What are the key properties of tert-butyl 3-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-5-yl]-2,2-dimethylpropanoate?
tert-butyl 3-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-5-yl]-2,2-dimethylpropanoate has a molecular weight of 414.53 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-5-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 172609420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).