(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide

C23H15Cl2F3N2O3S2 — CID 44627829

IUPAC(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide
SMILESCc1cn(Cc2ccc(F)c(F)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIInChI=1S/C23H15Cl2F3N2O3S2/c1-12-10-30(11-13-2-4-18(27)19(28)6-13)22-14(7-15(26)8-16(12)22)3-5-20(31)29-35(32,33)21-9-17(24)23(25)34-21/h2-10H,11H2,1H3,(H,29,31)/b5-3+
InChIKeyQXOGNWFHBAWCDN-HWKANZROSA-N
MW559.42 g/mol
LogP6.30
Rot. Bonds6

About (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide

(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide (PubChem CID 44627829) has the molecular formula C23H15Cl2F3N2O3S2 and a molecular weight of 559.42 g/mol. Its IUPAC name is (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide
PubChem CID44627829
Molecular FormulaC23H15Cl2F3N2O3S2
Molecular Weight559.42 g/mol
Exact Mass557.99
IUPAC Name(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide
SMILESCc1cn(Cc2ccc(F)c(F)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIInChI=1S/C23H15Cl2F3N2O3S2/c1-12-10-30(11-13-2-4-18(27)19(28)6-13)22-14(7-15(26)8-16(12)22)3-5-20(31)29-35(32,33)21-9-17(24)23(25)34-21/h2-10H,11H2,1H3,(H,29,31)/b5-3+
InChIKeyQXOGNWFHBAWCDN-HWKANZROSA-N
XLogP6.30
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.42
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide?
The IUPAC name of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide (CID 44627829) is (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide is Cc1cn(Cc2ccc(F)c(F)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12.
What is the InChIKey of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide?
The InChIKey is QXOGNWFHBAWCDN-HWKANZROSA-N. The full InChI is InChI=1S/C23H15Cl2F3N2O3S2/c1-12-10-30(11-13-2-4-18(27)19(28)6-13)22-14(7-15(26)8-16(12)22)3-5-20(31)29-35(32,33)21-9-17(24)23(25)34-21/h2-10H,11H2,1H3,(H,29,31)/b5-3+.
What are the key properties of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide?
(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide has a molecular weight of 559.42 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide is sourced from PubChem (CID 44627829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).