(E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C21H21NO4 — CID 56657919

IUPAC(E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cn(C)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C21H21NO4/c1-22-13-16(15-7-5-6-8-17(15)22)18(23)10-9-14-11-19(24-2)21(26-4)20(12-14)25-3/h5-13H,1-4H3/b10-9+
InChIKeyZRPMELYRKOUIQV-MDZDMXLPSA-N
MW351.40 g/mol
LogP4.10
Rot. Bonds6

About (E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 56657919) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID56657919
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cn(C)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C21H21NO4/c1-22-13-16(15-7-5-6-8-17(15)22)18(23)10-9-14-11-19(24-2)21(26-4)20(12-14)25-3/h5-13H,1-4H3/b10-9+
InChIKeyZRPMELYRKOUIQV-MDZDMXLPSA-N
XLogP4.10
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(1-methylindol-3-yl)-3-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118495325
(Z)-3-[3-bromo-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one
CID 118495460
(Z)-3-[4-hydroxy-5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one
CID 118495377
(E)-3-(2,4-dimethoxyphenyl)-1-(1-methylindol-3-yl)prop-2-en-1-one
CID 56675195
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
(Z)-1-(2-chloro-1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 98207555
(E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 12701089
(Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one
CID 134378194
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 2897593
(E)-N-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(1-methylindol-3-yl)prop-2-enamide
CID 135359986
(E)-N-[2-hydroxy-3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(1-methylindol-3-yl)prop-2-enamide
CID 135359938

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 56657919) is (E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2cn(C)c3ccccc23)cc(OC)c1OC.
What is the InChIKey of (E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is ZRPMELYRKOUIQV-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H21NO4/c1-22-13-16(15-7-5-6-8-17(15)22)18(23)10-9-14-11-19(24-2)21(26-4)20(12-14)25-3/h5-13H,1-4H3/b10-9+.
What are the key properties of (E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 351.40 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 56657919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).