tert-butyl N-[2-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]ethyl]carbamate

C27H30N4O4S — CID 44529829

About tert-butyl N-[2-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]ethyl]carbamate

tert-butyl N-[2-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]ethyl]carbamate (PubChem CID 44529829) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]ethyl]carbamate
• PubChem CID: 44529829
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: tert-butyl N-[2-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCc1cccc(-c2c[nH]c3ncc(-c4cccc(NS(C)(=O)=O)c4)cc23)c1
• InChI: InChI=1S/C27H30N4O4S/c1-27(2,3)35-26(32)28-12-11-18-7-5-9-20(13-18)24-17-30-25-23(24)15-21(16-29-25)19-8-6-10-22(14-19)31-36(4,33)34/h5-10,13-17,31H,11-12H2,1-4H3,(H,28,32)(H,29,30)
• InChIKey: HSVSTTMYTFAFJI-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 113.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]ethyl]carbamate (CID 44529829) is tert-butyl N-[2-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cccc(-c2c[nH]c3ncc(-c4cccc(NS(C)(=O)=O)c4)cc23)c1.

What is the InChIKey of tert-butyl N-[2-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]ethyl]carbamate?

The InChIKey is HSVSTTMYTFAFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-27(2,3)35-26(32)28-12-11-18-7-5-9-20(13-18)24-17-30-25-23(24)15-21(16-29-25)19-8-6-10-22(14-19)31-36(4,33)34/h5-10,13-17,31H,11-12H2,1-4H3,(H,28,32)(H,29,30).

What are the key properties of tert-butyl N-[2-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]ethyl]carbamate?

tert-butyl N-[2-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]ethyl]carbamate has a molecular weight of 506.63 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 44529829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).