3-(1H-indol-5-yl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one

C20H17NO4 — CID 90709080

IUPAC3-(1H-indol-5-yl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one
SMILESCOc1cc(C(=O)C(C)=Cc2ccc3[nH]ccc3c2)cc2c1OCO2
InChIInChI=1S/C20H17NO4/c1-12(7-13-3-4-16-14(8-13)5-6-21-16)19(22)15-9-17(23-2)20-18(10-15)24-11-25-20/h3-10,21H,11H2,1-2H3
InChIKeyJTLQMRJPAOSTRU-UHFFFAOYSA-N
MW335.36 g/mol
LogP4.19
Rot. Bonds4

About 3-(1H-indol-5-yl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one

3-(1H-indol-5-yl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one (PubChem CID 90709080) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-(1H-indol-5-yl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name3-(1H-indol-5-yl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one
PubChem CID90709080
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name3-(1H-indol-5-yl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one
SMILESCOc1cc(C(=O)C(C)=Cc2ccc3[nH]ccc3c2)cc2c1OCO2
InChIInChI=1S/C20H17NO4/c1-12(7-13-3-4-16-14(8-13)5-6-21-16)19(22)15-9-17(23-2)20-18(10-15)24-11-25-20/h3-10,21H,11H2,1-2H3
InChIKeyJTLQMRJPAOSTRU-UHFFFAOYSA-N
XLogP4.19
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-(1-methylindol-5-yl)prop-2-en-1-one
CID 85330817
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
(E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978462
2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 175985192
1-(4-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 71835331
1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 132988633
7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid
CID 630392
2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline
CID 6311286
1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 71748747

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-5-yl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one?
The IUPAC name of 3-(1H-indol-5-yl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one (CID 90709080) is 3-(1H-indol-5-yl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 3-(1H-indol-5-yl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for 3-(1H-indol-5-yl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one is COc1cc(C(=O)C(C)=Cc2ccc3[nH]ccc3c2)cc2c1OCO2.
What is the InChIKey of 3-(1H-indol-5-yl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one?
The InChIKey is JTLQMRJPAOSTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-12(7-13-3-4-16-14(8-13)5-6-21-16)19(22)15-9-17(23-2)20-18(10-15)24-11-25-20/h3-10,21H,11H2,1-2H3.
What are the key properties of 3-(1H-indol-5-yl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one?
3-(1H-indol-5-yl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one has a molecular weight of 335.36 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-5-yl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 90709080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).