tert-butyl 3-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate

C29H28FN3O5S — CID 90420534

IUPACtert-butyl 3-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1ccc(F)cc1-c1ccnc2c1cc(C1=CCN(C(=O)OC(C)(C)C)C1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H28FN3O5S/c1-29(2,3)38-28(34)32-15-13-19(18-32)25-17-24-22(23-16-20(30)10-11-26(23)37-4)12-14-31-27(24)33(25)39(35,36)21-8-6-5-7-9-21/h5-14,16-17H,15,18H2,1-4H3
InChIKeyYOCUZSZITTXFKN-UHFFFAOYSA-N
MW549.62 g/mol
LogP5.72
Rot. Bonds5

About tert-butyl 3-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 90420534) has the molecular formula C29H28FN3O5S and a molecular weight of 549.62 g/mol. Its IUPAC name is tert-butyl 3-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID90420534
Molecular FormulaC29H28FN3O5S
Molecular Weight549.62 g/mol
Exact Mass549.17
IUPAC Nametert-butyl 3-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1ccc(F)cc1-c1ccnc2c1cc(C1=CCN(C(=O)OC(C)(C)C)C1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H28FN3O5S/c1-29(2,3)38-28(34)32-15-13-19(18-32)25-17-24-22(23-16-20(30)10-11-26(23)37-4)12-14-31-27(24)33(25)39(35,36)21-8-6-5-7-9-21/h5-14,16-17H,15,18H2,1-4H3
InChIKeyYOCUZSZITTXFKN-UHFFFAOYSA-N
XLogP5.72
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate (CID 90420534) is tert-butyl 3-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate is COc1ccc(F)cc1-c1ccnc2c1cc(C1=CCN(C(=O)OC(C)(C)C)C1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 3-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is YOCUZSZITTXFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O5S/c1-29(2,3)38-28(34)32-15-13-19(18-32)25-17-24-22(23-16-20(30)10-11-26(23)37-4)12-14-31-27(24)33(25)39(35,36)21-8-6-5-7-9-21/h5-14,16-17H,15,18H2,1-4H3.
What are the key properties of tert-butyl 3-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 549.62 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 90420534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).