methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1H-pyrrole-3-carboxylate

C27H22FN3O5S — CID 165391814

IUPACmethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1H-pyrrole-3-carboxylate
SMILESCCOc1cccc(-c2[nH]c(-c3ccnc4c3ccn4S(=O)(=O)c3ccccc3)cc2C(=O)OC)c1F
InChIInChI=1S/C27H22FN3O5S/c1-3-36-23-11-7-10-20(24(23)28)25-21(27(32)35-2)16-22(30-25)18-12-14-29-26-19(18)13-15-31(26)37(33,34)17-8-5-4-6-9-17/h4-16,30H,3H2,1-2H3
InChIKeyXJXIQNNELIEHHU-UHFFFAOYSA-N
MW519.55 g/mol
LogP5.26
Rot. Bonds7

About methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1H-pyrrole-3-carboxylate

methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1H-pyrrole-3-carboxylate (PubChem CID 165391814) has the molecular formula C27H22FN3O5S and a molecular weight of 519.55 g/mol. Its IUPAC name is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1H-pyrrole-3-carboxylate
PubChem CID165391814
Molecular FormulaC27H22FN3O5S
Molecular Weight519.55 g/mol
Exact Mass519.13
IUPAC Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1H-pyrrole-3-carboxylate
SMILESCCOc1cccc(-c2[nH]c(-c3ccnc4c3ccn4S(=O)(=O)c3ccccc3)cc2C(=O)OC)c1F
InChIInChI=1S/C27H22FN3O5S/c1-3-36-23-11-7-10-20(24(23)28)25-21(27(32)35-2)16-22(30-25)18-12-14-29-26-19(18)13-15-31(26)37(33,34)17-8-5-4-6-9-17/h4-16,30H,3H2,1-2H3
InChIKeyXJXIQNNELIEHHU-UHFFFAOYSA-N
XLogP5.26
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1H-pyrrole-3-carboxylate (CID 165391814) is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1H-pyrrole-3-carboxylate is CCOc1cccc(-c2[nH]c(-c3ccnc4c3ccn4S(=O)(=O)c3ccccc3)cc2C(=O)OC)c1F.
What is the InChIKey of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is XJXIQNNELIEHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O5S/c1-3-36-23-11-7-10-20(24(23)28)25-21(27(32)35-2)16-22(30-25)18-12-14-29-26-19(18)13-15-31(26)37(33,34)17-8-5-4-6-9-17/h4-16,30H,3H2,1-2H3.
What are the key properties of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1H-pyrrole-3-carboxylate?
methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 519.55 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(3-ethoxy-2-fluorophenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 165391814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).