(E)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C23H26N2O4 — CID 71499415

IUPAC(E)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCc2c(C)[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C23H26N2O4/c1-15-17(18-7-5-6-8-19(18)25-15)11-12-24-22(26)10-9-16-13-20(27-2)23(29-4)21(14-16)28-3/h5-10,13-14,25H,11-12H2,1-4H3,(H,24,26)/b10-9+
InChIKeyICMIDWYCXYGNHB-MDZDMXLPSA-N
MW394.47 g/mol
LogP3.87
Rot. Bonds8

About (E)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 71499415) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (E)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID71499415
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(E)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCc2c(C)[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C23H26N2O4/c1-15-17(18-7-5-6-8-19(18)25-15)11-12-24-22(26)10-9-16-13-20(27-2)23(29-4)21(14-16)28-3/h5-10,13-14,25H,11-12H2,1-4H3,(H,24,26)/b10-9+
InChIKeyICMIDWYCXYGNHB-MDZDMXLPSA-N
XLogP3.87
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 71499415) is (E)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCCc2c(C)[nH]c3ccccc23)cc(OC)c1OC.
What is the InChIKey of (E)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is ICMIDWYCXYGNHB-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-15-17(18-7-5-6-8-19(18)25-15)11-12-24-22(26)10-9-16-13-20(27-2)23(29-4)21(14-16)28-3/h5-10,13-14,25H,11-12H2,1-4H3,(H,24,26)/b10-9+.
What are the key properties of (E)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 394.47 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 71499415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).