(E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]prop-2-enamide

C28H22F3N3O4S — CID 44755657

IUPAC(E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]prop-2-enamide
SMILESO=C(/C=C/c1cn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc12)NCCc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C28H22F3N3O4S/c29-28(30,31)20-4-3-5-22(14-20)39(37,38)34-17-19(23-6-1-2-7-26(23)34)8-11-27(36)32-13-12-18-16-33-25-10-9-21(35)15-24(18)25/h1-11,14-17,33,35H,12-13H2,(H,32,36)/b11-8+
InChIKeyYEQVCORZDVSOEM-DHZHZOJOSA-N
MW553.56 g/mol
LogP5.46
Rot. Bonds7

About (E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]prop-2-enamide

(E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]prop-2-enamide (PubChem CID 44755657) has the molecular formula C28H22F3N3O4S and a molecular weight of 553.56 g/mol. Its IUPAC name is (E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]prop-2-enamide
PubChem CID44755657
Molecular FormulaC28H22F3N3O4S
Molecular Weight553.56 g/mol
Exact Mass553.13
IUPAC Name(E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]prop-2-enamide
SMILESO=C(/C=C/c1cn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc12)NCCc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C28H22F3N3O4S/c29-28(30,31)20-4-3-5-22(14-20)39(37,38)34-17-19(23-6-1-2-7-26(23)34)8-11-27(36)32-13-12-18-16-33-25-10-9-21(35)15-24(18)25/h1-11,14-17,33,35H,12-13H2,(H,32,36)/b11-8+
InChIKeyYEQVCORZDVSOEM-DHZHZOJOSA-N
XLogP5.46
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.56
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 5458879
N-Cinnamoyl Serotonin
CID 9995324
(3-piperidin-4-yl-1H-indol-5-yl) 2,6-difluorobenzenesulfonate
CID 44398570
2-(3-[4-(5-Hydroxy 3-indolyl)-1,2,3,6-tetrahydro-1-pyridyl]propyl)naphtho[1,8-cd]isothiazole 1,1-dioxide
CID 15646682
(3Z)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 44335865
(3Z)-3-[(5-hydroxy-1-methylindol-3-yl)methylidene]-N,N-dimethyl-2-oxo-1H-indole-5-sulfonamide
CID 140775688
(3Z)-3-[(5-hydroxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 140775689
N-(p-Coumaroyl)serotonin
CID 340063
6-[1-(benzenesulfonyl)indol-3-yl]-4-(3-hydroxyphenyl)-1H-pyrimidin-2-one
CID 171347227
(Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 10381448
1-Naphthalenesulfonamide, 5-(dimethylamino)-N-[2-(5-hydroxyindol-3-yl)ethyl]-
CID 589880
N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-phenyl-2-propenamide
CID 25200424

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]prop-2-enamide (CID 44755657) is (E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]prop-2-enamide is O=C(/C=C/c1cn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc12)NCCc1c[nH]c2ccc(O)cc12.
What is the InChIKey of (E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]prop-2-enamide?
The InChIKey is YEQVCORZDVSOEM-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H22F3N3O4S/c29-28(30,31)20-4-3-5-22(14-20)39(37,38)34-17-19(23-6-1-2-7-26(23)34)8-11-27(36)32-13-12-18-16-33-25-10-9-21(35)15-24(18)25/h1-11,14-17,33,35H,12-13H2,(H,32,36)/b11-8+.
What are the key properties of (E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]prop-2-enamide?
(E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]prop-2-enamide has a molecular weight of 553.56 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]prop-2-enamide is sourced from PubChem (CID 44755657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).