2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C17H19NO4 — CID 175985192

IUPAC2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C(C)=Cc2cc[nH]c2)cc(OC)c1OC
InChIInChI=1S/C17H19NO4/c1-11(7-12-5-6-18-10-12)16(19)13-8-14(20-2)17(22-4)15(9-13)21-3/h5-10,18H,1-4H3
InChIKeyUOKRGVZTNBPRBQ-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.33
Rot. Bonds6

About 2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 175985192) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID175985192
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C(C)=Cc2cc[nH]c2)cc(OC)c1OC
InChIInChI=1S/C17H19NO4/c1-11(7-12-5-6-18-10-12)16(19)13-8-14(20-2)17(22-4)15(9-13)21-3/h5-10,18H,1-4H3
InChIKeyUOKRGVZTNBPRBQ-UHFFFAOYSA-N
XLogP3.33
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-methyl-3-(7-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155591429
(2S)-2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride
CID 86588993
(2S)-2-amino-N-[2-methoxy-5-[(E)-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride
CID 162312300
2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 72739034
2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylpentanamide
CID 91024242
2,4-diamino-4-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]iminobutanoic acid
CID 174464881
methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate
CID 170457460
2-methyl-3-[1-(4-methylphenyl)sulfonylindol-6-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 139703317
(E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 53329969
(E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 87978470
tert-butyl N-[(2S)-1-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91228272
(E)-3-(4-methoxyphenyl)-2-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46226736

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 175985192) is 2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)C(C)=Cc2cc[nH]c2)cc(OC)c1OC.
What is the InChIKey of 2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is UOKRGVZTNBPRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-11(7-12-5-6-18-10-12)16(19)13-8-14(20-2)17(22-4)15(9-13)21-3/h5-10,18H,1-4H3.
What are the key properties of 2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 301.34 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 175985192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).