tert-butyl N-[1-(benzenesulfonyl)-2-[1-hydroxy-2-(oxan-4-yl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]carbamate

C25H31N3O6S — CID 67229027

IUPACtert-butyl N-[1-(benzenesulfonyl)-2-[1-hydroxy-2-(oxan-4-yl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc2c(c1)cc(C(O)CC1CCOCC1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H31N3O6S/c1-25(2,3)34-24(30)27-19-14-18-15-21(22(29)13-17-9-11-33-12-10-17)28(23(18)26-16-19)35(31,32)20-7-5-4-6-8-20/h4-8,14-17,22,29H,9-13H2,1-3H3,(H,27,30)
InChIKeyVTPAXPLUUXRPMH-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.47
Rot. Bonds6

About tert-butyl N-[1-(benzenesulfonyl)-2-[1-hydroxy-2-(oxan-4-yl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]carbamate

tert-butyl N-[1-(benzenesulfonyl)-2-[1-hydroxy-2-(oxan-4-yl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 67229027) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is tert-butyl N-[1-(benzenesulfonyl)-2-[1-hydroxy-2-(oxan-4-yl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(benzenesulfonyl)-2-[1-hydroxy-2-(oxan-4-yl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID67229027
Molecular FormulaC25H31N3O6S
Molecular Weight501.61 g/mol
Exact Mass501.19
IUPAC Nametert-butyl N-[1-(benzenesulfonyl)-2-[1-hydroxy-2-(oxan-4-yl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc2c(c1)cc(C(O)CC1CCOCC1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H31N3O6S/c1-25(2,3)34-24(30)27-19-14-18-15-21(22(29)13-17-9-11-33-12-10-17)28(23(18)26-16-19)35(31,32)20-7-5-4-6-8-20/h4-8,14-17,22,29H,9-13H2,1-3H3,(H,27,30)
InChIKeyVTPAXPLUUXRPMH-UHFFFAOYSA-N
XLogP4.47
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(benzenesulfonyl)-2-[1-hydroxy-2-(oxan-4-yl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(benzenesulfonyl)-2-[1-hydroxy-2-(oxan-4-yl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 67229027) is tert-butyl N-[1-(benzenesulfonyl)-2-[1-hydroxy-2-(oxan-4-yl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(benzenesulfonyl)-2-[1-hydroxy-2-(oxan-4-yl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(benzenesulfonyl)-2-[1-hydroxy-2-(oxan-4-yl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]carbamate is CC(C)(C)OC(=O)Nc1cnc2c(c1)cc(C(O)CC1CCOCC1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-(benzenesulfonyl)-2-[1-hydroxy-2-(oxan-4-yl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is VTPAXPLUUXRPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-25(2,3)34-24(30)27-19-14-18-15-21(22(29)13-17-9-11-33-12-10-17)28(23(18)26-16-19)35(31,32)20-7-5-4-6-8-20/h4-8,14-17,22,29H,9-13H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl N-[1-(benzenesulfonyl)-2-[1-hydroxy-2-(oxan-4-yl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]carbamate?
tert-butyl N-[1-(benzenesulfonyl)-2-[1-hydroxy-2-(oxan-4-yl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 501.61 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(benzenesulfonyl)-2-[1-hydroxy-2-(oxan-4-yl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 67229027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).