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

C27H30N4O4S — CID 44529829

IUPACtert-butyl N-[2-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cccc(-c2c[nH]c3ncc(-c4cccc(NS(C)(=O)=O)c4)cc23)c1
InChIInChI=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)
InChIKeyHSVSTTMYTFAFJI-UHFFFAOYSA-N
MW506.63 g/mol
LogP5.34
Rot. Bonds7

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 Nametert-butyl N-[2-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]ethyl]carbamate
PubChem CID44529829
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Nametert-butyl N-[2-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cccc(-c2c[nH]c3ncc(-c4cccc(NS(C)(=O)=O)c4)cc23)c1
InChIInChI=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)
InChIKeyHSVSTTMYTFAFJI-UHFFFAOYSA-N
XLogP5.34
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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).