1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-(1-methylindol-5-yl)prop-2-en-1-one

C21H19NO4 — CID 85330817

IUPAC1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-(1-methylindol-5-yl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C(C)=Cc2ccc3c(ccn3C)c2)cc2c1OCO2
InChIInChI=1S/C21H19NO4/c1-13(8-14-4-5-17-15(9-14)6-7-22(17)2)20(23)16-10-18(24-3)21-19(11-16)25-12-26-21/h4-11H,12H2,1-3H3
InChIKeyLODFONPRVZGEPW-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.20
Rot. Bonds4

About 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-(1-methylindol-5-yl)prop-2-en-1-one

1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-(1-methylindol-5-yl)prop-2-en-1-one (PubChem CID 85330817) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-(1-methylindol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-(1-methylindol-5-yl)prop-2-en-1-one
PubChem CID85330817
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-(1-methylindol-5-yl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C(C)=Cc2ccc3c(ccn3C)c2)cc2c1OCO2
InChIInChI=1S/C21H19NO4/c1-13(8-14-4-5-17-15(9-14)6-7-22(17)2)20(23)16-10-18(24-3)21-19(11-16)25-12-26-21/h4-11H,12H2,1-3H3
InChIKeyLODFONPRVZGEPW-UHFFFAOYSA-N
XLogP4.20
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.20
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

3-(1H-indol-5-yl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one
CID 90709080
2-amino-N-[5-[3-(7-ethoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide
CID 90712287
(E)-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 166436406
(E)-1-(3-amino-4-methoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978721
(E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978749
methyl (E)-3-(1-methylindol-5-yl)prop-2-enoate
CID 67563454
(E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978462
2,3-dimethoxy-5-[(Z)-2-(1-methylindol-5-yl)ethenyl]phenol;yttrium
CID 177336882
7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid
CID 630392
1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 71748747
sodium;bromo(chloro)methane;1-(3,4-dihydroxy-5-methoxyphenyl)ethanone;1-(7-methoxy-1,3-benzodioxol-5-yl)ethanone;cyanide
CID 159839190
1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 132988633

Frequently Asked Questions

What is the IUPAC name of 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-(1-methylindol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-(1-methylindol-5-yl)prop-2-en-1-one (CID 85330817) is 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-(1-methylindol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-(1-methylindol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-(1-methylindol-5-yl)prop-2-en-1-one is COc1cc(C(=O)C(C)=Cc2ccc3c(ccn3C)c2)cc2c1OCO2.
What is the InChIKey of 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-(1-methylindol-5-yl)prop-2-en-1-one?
The InChIKey is LODFONPRVZGEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-13(8-14-4-5-17-15(9-14)6-7-22(17)2)20(23)16-10-18(24-3)21-19(11-16)25-12-26-21/h4-11H,12H2,1-3H3.
What are the key properties of 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-(1-methylindol-5-yl)prop-2-en-1-one?
1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-(1-methylindol-5-yl)prop-2-en-1-one has a molecular weight of 349.39 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-(1-methylindol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 85330817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).