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

C26H19F3N4O3S — CID 44627720

IUPAC(E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]prop-2-enamide
SMILESCc1cn(Cc2cn3ccccc3n2)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)cc(F)cc12
InChIInChI=1S/C26H19F3N4O3S/c1-16-13-33(15-19-14-32-9-3-2-4-24(32)30-19)26-17(10-18(27)11-21(16)26)5-8-25(34)31-37(35,36)20-6-7-22(28)23(29)12-20/h2-14H,15H2,1H3,(H,31,34)/b8-5+
InChIKeyGORVHQOPMSYJLR-VMPITWQZSA-N
MW524.52 g/mol
LogP4.58
Rot. Bonds6

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

(E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]prop-2-enamide (PubChem CID 44627720) has the molecular formula C26H19F3N4O3S and a molecular weight of 524.52 g/mol. Its IUPAC name is (E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]prop-2-enamide
PubChem CID44627720
Molecular FormulaC26H19F3N4O3S
Molecular Weight524.52 g/mol
Exact Mass524.11
IUPAC Name(E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]prop-2-enamide
SMILESCc1cn(Cc2cn3ccccc3n2)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)cc(F)cc12
InChIInChI=1S/C26H19F3N4O3S/c1-16-13-33(15-19-14-32-9-3-2-4-24(32)30-19)26-17(10-18(27)11-21(16)26)5-8-25(34)31-37(35,36)20-6-7-22(28)23(29)12-20/h2-14H,15H2,1H3,(H,31,34)/b8-5+
InChIKeyGORVHQOPMSYJLR-VMPITWQZSA-N
XLogP4.58
TPSA85.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 54.58
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)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]prop-2-enamide?
The IUPAC name of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]prop-2-enamide (CID 44627720) is (E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]prop-2-enamide is Cc1cn(Cc2cn3ccccc3n2)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)cc(F)cc12.
What is the InChIKey of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]prop-2-enamide?
The InChIKey is GORVHQOPMSYJLR-VMPITWQZSA-N. The full InChI is InChI=1S/C26H19F3N4O3S/c1-16-13-33(15-19-14-32-9-3-2-4-24(32)30-19)26-17(10-18(27)11-21(16)26)5-8-25(34)31-37(35,36)20-6-7-22(28)23(29)12-20/h2-14H,15H2,1H3,(H,31,34)/b8-5+.
What are the key properties of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]prop-2-enamide?
(E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]prop-2-enamide has a molecular weight of 524.52 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylindol-7-yl]prop-2-enamide is sourced from PubChem (CID 44627720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).