ethyl 2-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate

C19H17IN2O4S — CID 135062556

IUPACethyl 2-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate
SMILESC=C(Cc1c(I)c2cccnc2n1S(=O)(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C19H17IN2O4S/c1-3-26-19(23)13(2)12-16-17(20)15-10-7-11-21-18(15)22(16)27(24,25)14-8-5-4-6-9-14/h4-11H,2-3,12H2,1H3
InChIKeyDIAHFILYIRPBLH-UHFFFAOYSA-N
MW496.33 g/mol
LogP3.54
Rot. Bonds6

About ethyl 2-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate

ethyl 2-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate (PubChem CID 135062556) has the molecular formula C19H17IN2O4S and a molecular weight of 496.33 g/mol. Its IUPAC name is ethyl 2-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate
PubChem CID135062556
Molecular FormulaC19H17IN2O4S
Molecular Weight496.33 g/mol
Exact Mass496.00
IUPAC Nameethyl 2-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate
SMILESC=C(Cc1c(I)c2cccnc2n1S(=O)(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C19H17IN2O4S/c1-3-26-19(23)13(2)12-16-17(20)15-10-7-11-21-18(15)22(16)27(24,25)14-8-5-4-6-9-14/h4-11H,2-3,12H2,1H3
InChIKeyDIAHFILYIRPBLH-UHFFFAOYSA-N
XLogP3.54
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate (CID 135062556) is ethyl 2-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate is C=C(Cc1c(I)c2cccnc2n1S(=O)(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate?
The InChIKey is DIAHFILYIRPBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN2O4S/c1-3-26-19(23)13(2)12-16-17(20)15-10-7-11-21-18(15)22(16)27(24,25)14-8-5-4-6-9-14/h4-11H,2-3,12H2,1H3.
What are the key properties of ethyl 2-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate?
ethyl 2-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate has a molecular weight of 496.33 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-2-yl]methyl]prop-2-enoate is sourced from PubChem (CID 135062556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).