(E)-N-[2-(5-fluoro-2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C23H25FN2O4 — CID 71499289

IUPAC(E)-N-[2-(5-fluoro-2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCn2c(C)cc3cc(F)ccc32)cc(OC)c1OC
InChIInChI=1S/C23H25FN2O4/c1-15-11-17-14-18(24)6-7-19(17)26(15)10-9-25-22(27)8-5-16-12-20(28-2)23(30-4)21(13-16)29-3/h5-8,11-14H,9-10H2,1-4H3,(H,25,27)/b8-5+
InChIKeyZOWXXNYUSYNQMY-VMPITWQZSA-N
MW412.46 g/mol
LogP3.94
Rot. Bonds8

About (E)-N-[2-(5-fluoro-2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[2-(5-fluoro-2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 71499289) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is (E)-N-[2-(5-fluoro-2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(5-fluoro-2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID71499289
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name(E)-N-[2-(5-fluoro-2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCn2c(C)cc3cc(F)ccc32)cc(OC)c1OC
InChIInChI=1S/C23H25FN2O4/c1-15-11-17-14-18(24)6-7-19(17)26(15)10-9-25-22(27)8-5-16-12-20(28-2)23(30-4)21(13-16)29-3/h5-8,11-14H,9-10H2,1-4H3,(H,25,27)/b8-5+
InChIKeyZOWXXNYUSYNQMY-VMPITWQZSA-N
XLogP3.94
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.94
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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Related Compounds

(E)-3-(4-chloro-3-methoxyphenyl)-N-[2-(5-fluoro-2-methylindol-1-yl)ethyl]prop-2-enamide
CID 71499382
N-[2-(2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3655068
(E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26895394
N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75355316
(E)-3-(5-bromo-2,4-dimethoxyphenyl)-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide
CID 71499383
(E)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 71499417
(E)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 121119227
(E)-N-[2-(N-methylanilino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24560393
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
(E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90537887
(E)-N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 24680472
N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3488907

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(5-fluoro-2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(5-fluoro-2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 71499289) is (E)-N-[2-(5-fluoro-2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(5-fluoro-2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(5-fluoro-2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCCn2c(C)cc3cc(F)ccc32)cc(OC)c1OC.
What is the InChIKey of (E)-N-[2-(5-fluoro-2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is ZOWXXNYUSYNQMY-VMPITWQZSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-15-11-17-14-18(24)6-7-19(17)26(15)10-9-25-22(27)8-5-16-12-20(28-2)23(30-4)21(13-16)29-3/h5-8,11-14H,9-10H2,1-4H3,(H,25,27)/b8-5+.
What are the key properties of (E)-N-[2-(5-fluoro-2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(5-fluoro-2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 412.46 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(5-fluoro-2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 71499289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).