(E)-3-[4-(4-chloro-2-fluorophenoxy)-1-methylindol-3-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide

C24H15ClF4N2O4S — CID 44564991

IUPAC(E)-3-[4-(4-chloro-2-fluorophenoxy)-1-methylindol-3-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
SMILESCn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(Cl)cc3F)cccc21
InChIInChI=1S/C24H15ClF4N2O4S/c1-31-12-13(5-8-23(32)30-36(33,34)22-11-16(27)15(26)10-18(22)29)24-19(31)3-2-4-21(24)35-20-7-6-14(25)9-17(20)28/h2-12H,1H3,(H,30,32)/b8-5+
InChIKeyMNDBWMVLUHQMEA-VMPITWQZSA-N
MW538.91 g/mol
LogP5.70
Rot. Bonds6

About (E)-3-[4-(4-chloro-2-fluorophenoxy)-1-methylindol-3-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide

(E)-3-[4-(4-chloro-2-fluorophenoxy)-1-methylindol-3-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide (PubChem CID 44564991) has the molecular formula C24H15ClF4N2O4S and a molecular weight of 538.91 g/mol. Its IUPAC name is (E)-3-[4-(4-chloro-2-fluorophenoxy)-1-methylindol-3-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(4-chloro-2-fluorophenoxy)-1-methylindol-3-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
PubChem CID44564991
Molecular FormulaC24H15ClF4N2O4S
Molecular Weight538.91 g/mol
Exact Mass538.04
IUPAC Name(E)-3-[4-(4-chloro-2-fluorophenoxy)-1-methylindol-3-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
SMILESCn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(Cl)cc3F)cccc21
InChIInChI=1S/C24H15ClF4N2O4S/c1-31-12-13(5-8-23(32)30-36(33,34)22-11-16(27)15(26)10-18(22)29)24-19(31)3-2-4-21(24)35-20-7-6-14(25)9-17(20)28/h2-12H,1H3,(H,30,32)/b8-5+
InChIKeyMNDBWMVLUHQMEA-VMPITWQZSA-N
XLogP5.70
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.91
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(3-chloro-4-fluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
CID 44565193
(E)-3-[4-(3,4-dichlorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
CID 44564571
(Z)-3-(1-methylindol-3-yl)-N-(1-methylpyrazol-4-yl)sulfonylprop-2-enamide
CID 97377835
4-(2,3-dichlorophenoxy)-1-methylindole-3-carbaldehyde
CID 87204536
3-(3-chlorophenyl)-N-(3-fluoro-2-nitrophenyl)sulfonylprop-2-enamide
CID 91944057
(E)-3-[1-[(3,4-difluorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
CID 46886027
(E)-3-(4-chloro-2-methylsulfonylphenyl)-N-hydroxyprop-2-enamide
CID 24860353
4-chloro-1-(4-chloro-2-fluorophenoxy)-2-fluorobenzene
CID 142784638
3-(2,6-difluorophenyl)-N-(3,4-dimethoxyphenyl)sulfonylprop-2-enamide
CID 91942457
N-(2,5-difluoro-4-methylphenyl)sulfonyl-3-pyridin-2-ylprop-2-enamide
CID 91943550
(E)-N-(2,4-difluorophenyl)sulfonyl-3-(5-fluoro-3-methyl-1H-indol-7-yl)prop-2-enamide
CID 66917858
3-[4-[3-(3-chlorophenyl)-3-oxoprop-1-enyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide
CID 73031043

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-chloro-2-fluorophenoxy)-1-methylindol-3-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[4-(4-chloro-2-fluorophenoxy)-1-methylindol-3-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide (CID 44564991) is (E)-3-[4-(4-chloro-2-fluorophenoxy)-1-methylindol-3-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(4-chloro-2-fluorophenoxy)-1-methylindol-3-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(4-chloro-2-fluorophenoxy)-1-methylindol-3-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide is Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(Cl)cc3F)cccc21.
What is the InChIKey of (E)-3-[4-(4-chloro-2-fluorophenoxy)-1-methylindol-3-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
The InChIKey is MNDBWMVLUHQMEA-VMPITWQZSA-N. The full InChI is InChI=1S/C24H15ClF4N2O4S/c1-31-12-13(5-8-23(32)30-36(33,34)22-11-16(27)15(26)10-18(22)29)24-19(31)3-2-4-21(24)35-20-7-6-14(25)9-17(20)28/h2-12H,1H3,(H,30,32)/b8-5+.
What are the key properties of (E)-3-[4-(4-chloro-2-fluorophenoxy)-1-methylindol-3-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
(E)-3-[4-(4-chloro-2-fluorophenoxy)-1-methylindol-3-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide has a molecular weight of 538.91 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-chloro-2-fluorophenoxy)-1-methylindol-3-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 44564991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).