tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate

C39H42N4O5S — CID 158529239

IUPACtert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate
SMILESCN(C)C(=O)c1ccc(-c2cn(S(=O)(=O)Cc3ccccc3)c3ncc(-c4ccc(C5CCCN(C(=O)OC(C)(C)C)C5)cc4)cc23)cc1
InChIInChI=1S/C39H42N4O5S/c1-39(2,3)48-38(45)42-21-9-12-32(24-42)28-13-15-29(16-14-28)33-22-34-35(30-17-19-31(20-18-30)37(44)41(4)5)25-43(36(34)40-23-33)49(46,47)26-27-10-7-6-8-11-27/h6-8,10-11,13-20,22-23,25,32H,9,12,21,24,26H2,1-5H3
InChIKeyHNDXGQIEGZDCGF-UHFFFAOYSA-N
MW678.86 g/mol
LogP7.56
Rot. Bonds7

About tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate

tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate (PubChem CID 158529239) has the molecular formula C39H42N4O5S and a molecular weight of 678.86 g/mol. Its IUPAC name is tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate
PubChem CID158529239
Molecular FormulaC39H42N4O5S
Molecular Weight678.86 g/mol
Exact Mass678.29
IUPAC Nametert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate
SMILESCN(C)C(=O)c1ccc(-c2cn(S(=O)(=O)Cc3ccccc3)c3ncc(-c4ccc(C5CCCN(C(=O)OC(C)(C)C)C5)cc4)cc23)cc1
InChIInChI=1S/C39H42N4O5S/c1-39(2,3)48-38(45)42-21-9-12-32(24-42)28-13-15-29(16-14-28)33-22-34-35(30-17-19-31(20-18-30)37(44)41(4)5)25-43(36(34)40-23-33)49(46,47)26-27-10-7-6-8-11-27/h6-8,10-11,13-20,22-23,25,32H,9,12,21,24,26H2,1-5H3
InChIKeyHNDXGQIEGZDCGF-UHFFFAOYSA-N
XLogP7.56
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.86
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate (CID 158529239) is tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate is CN(C)C(=O)c1ccc(-c2cn(S(=O)(=O)Cc3ccccc3)c3ncc(-c4ccc(C5CCCN(C(=O)OC(C)(C)C)C5)cc4)cc23)cc1.
What is the InChIKey of tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate?
The InChIKey is HNDXGQIEGZDCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4O5S/c1-39(2,3)48-38(45)42-21-9-12-32(24-42)28-13-15-29(16-14-28)33-22-34-35(30-17-19-31(20-18-30)37(44)41(4)5)25-43(36(34)40-23-33)49(46,47)26-27-10-7-6-8-11-27/h6-8,10-11,13-20,22-23,25,32H,9,12,21,24,26H2,1-5H3.
What are the key properties of tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate?
tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate has a molecular weight of 678.86 g/mol, XLogP of 7.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[1-benzylsulfonyl-3-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 158529239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).