ethyl 1-(benzenesulfonyl)-4-(1-benzofuran-2-yl)pyrrolo[2,3-b]pyridine-2-carboxylate

C24H18N2O5S — CID 58086153

IUPACethyl 1-(benzenesulfonyl)-4-(1-benzofuran-2-yl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(-c3cc4ccccc4o3)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H18N2O5S/c1-2-30-24(27)20-15-19-18(22-14-16-8-6-7-11-21(16)31-22)12-13-25-23(19)26(20)32(28,29)17-9-4-3-5-10-17/h3-15H,2H2,1H3
InChIKeyMFCZCVMTOGGYQM-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.86
Rot. Bonds5

About ethyl 1-(benzenesulfonyl)-4-(1-benzofuran-2-yl)pyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 1-(benzenesulfonyl)-4-(1-benzofuran-2-yl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 58086153) has the molecular formula C24H18N2O5S and a molecular weight of 446.48 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-4-(1-benzofuran-2-yl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-4-(1-benzofuran-2-yl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID58086153
Molecular FormulaC24H18N2O5S
Molecular Weight446.48 g/mol
Exact Mass446.09
IUPAC Nameethyl 1-(benzenesulfonyl)-4-(1-benzofuran-2-yl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(-c3cc4ccccc4o3)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H18N2O5S/c1-2-30-24(27)20-15-19-18(22-14-16-8-6-7-11-21(16)31-22)12-13-25-23(19)26(20)32(28,29)17-9-4-3-5-10-17/h3-15H,2H2,1H3
InChIKeyMFCZCVMTOGGYQM-UHFFFAOYSA-N
XLogP4.86
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
ethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate
CID 126608454
ethyl 5-(1-benzofuran-2-yl)-1,2-oxazole-3-carboxylate
CID 154791615
ethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
CID 73013894
N-[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide
CID 91264428
ethyl 7-(1-benzofuran-2-yl)-1-benzyl-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 2380946
[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid
CID 57416458
methyl 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 118997982
ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate
CID 66924523
1-(benzenesulfonyl)-2-iodo-4-methylpyrrolo[2,3-b]pyridine
CID 74888568
ethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate
CID 162420887
ethyl 2-(1-benzofuran-2-ylsulfonylamino)-1,3-thiazole-4-carboxylate
CID 87157744

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-4-(1-benzofuran-2-yl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-4-(1-benzofuran-2-yl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 58086153) is ethyl 1-(benzenesulfonyl)-4-(1-benzofuran-2-yl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-4-(1-benzofuran-2-yl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-4-(1-benzofuran-2-yl)pyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1cc2c(-c3cc4ccccc4o3)ccnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-4-(1-benzofuran-2-yl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is MFCZCVMTOGGYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5S/c1-2-30-24(27)20-15-19-18(22-14-16-8-6-7-11-21(16)31-22)12-13-25-23(19)26(20)32(28,29)17-9-4-3-5-10-17/h3-15H,2H2,1H3.
What are the key properties of ethyl 1-(benzenesulfonyl)-4-(1-benzofuran-2-yl)pyrrolo[2,3-b]pyridine-2-carboxylate?
ethyl 1-(benzenesulfonyl)-4-(1-benzofuran-2-yl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 446.48 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-4-(1-benzofuran-2-yl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 58086153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).