(E)-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide

C26H20F2N4O3S — CID 44627721

IUPAC(E)-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
SMILESCc1cn(Cc2cn3ccccc3n2)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(F)cc3)cc(F)cc12
InChIInChI=1S/C26H20F2N4O3S/c1-17-14-32(16-21-15-31-11-3-2-4-24(31)29-21)26-18(12-20(28)13-23(17)26)5-10-25(33)30-36(34,35)22-8-6-19(27)7-9-22/h2-15H,16H2,1H3,(H,30,33)/b10-5+
InChIKeySWFZBPQGMPYNOC-BJMVGYQFSA-N
MW506.53 g/mol
LogP4.44
Rot. Bonds6

About (E)-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide

(E)-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide (PubChem CID 44627721) has the molecular formula C26H20F2N4O3S and a molecular weight of 506.53 g/mol. Its IUPAC name is (E)-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
PubChem CID44627721
Molecular FormulaC26H20F2N4O3S
Molecular Weight506.53 g/mol
Exact Mass506.12
IUPAC Name(E)-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
SMILESCc1cn(Cc2cn3ccccc3n2)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(F)cc3)cc(F)cc12
InChIInChI=1S/C26H20F2N4O3S/c1-17-14-32(16-21-15-31-11-3-2-4-24(31)29-21)26-18(12-20(28)13-23(17)26)5-10-25(33)30-36(34,35)22-8-6-19(27)7-9-22/h2-15H,16H2,1H3,(H,30,33)/b10-5+
InChIKeySWFZBPQGMPYNOC-BJMVGYQFSA-N
XLogP4.44
TPSA85.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
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 (E)-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide (CID 44627721) is (E)-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide is Cc1cn(Cc2cn3ccccc3n2)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(F)cc3)cc(F)cc12.
What is the InChIKey of (E)-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
The InChIKey is SWFZBPQGMPYNOC-BJMVGYQFSA-N. The full InChI is InChI=1S/C26H20F2N4O3S/c1-17-14-32(16-21-15-31-11-3-2-4-24(31)29-21)26-18(12-20(28)13-23(17)26)5-10-25(33)30-36(34,35)22-8-6-19(27)7-9-22/h2-15H,16H2,1H3,(H,30,33)/b10-5+.
What are the key properties of (E)-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide?
(E)-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide has a molecular weight of 506.53 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 44627721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).