ethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate

C18H15BrN2O4S — CID 73013894

IUPACethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H15BrN2O4S/c1-2-25-17(22)9-8-13-12-15-16(19)10-11-20-18(15)21(13)26(23,24)14-6-4-3-5-7-14/h3-12H,2H2,1H3/b9-8+
InChIKeyMQJIKOVWXYHTDT-CMDGGOBGSA-N
MW435.30 g/mol
LogP3.61
Rot. Bonds5

About ethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate

ethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate (PubChem CID 73013894) has the molecular formula C18H15BrN2O4S and a molecular weight of 435.30 g/mol. Its IUPAC name is ethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
PubChem CID73013894
Molecular FormulaC18H15BrN2O4S
Molecular Weight435.30 g/mol
Exact Mass433.99
IUPAC Nameethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H15BrN2O4S/c1-2-25-17(22)9-8-13-12-15-16(19)10-11-20-18(15)21(13)26(23,24)14-6-4-3-5-7-14/h3-12H,2H2,1H3/b9-8+
InChIKeyMQJIKOVWXYHTDT-CMDGGOBGSA-N
XLogP3.61
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate (CID 73013894) is ethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?
The InChIKey is MQJIKOVWXYHTDT-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H15BrN2O4S/c1-2-25-17(22)9-8-13-12-15-16(19)10-11-20-18(15)21(13)26(23,24)14-6-4-3-5-7-14/h3-12H,2H2,1H3/b9-8+.
What are the key properties of ethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate?
ethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate has a molecular weight of 435.30 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate is sourced from PubChem (CID 73013894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).