1-(5,7-dimethyl-1H-indol-4-yl)prop-2-en-1-one

C13H13NO — CID 90057158

IUPAC1-(5,7-dimethyl-1H-indol-4-yl)prop-2-en-1-one
SMILESC=CC(=O)c1c(C)cc(C)c2[nH]ccc12
InChIInChI=1S/C13H13NO/c1-4-11(15)12-8(2)7-9(3)13-10(12)5-6-14-13/h4-7,14H,1H2,2-3H3
InChIKeyBABKIMKJEONCDY-UHFFFAOYSA-N
MW199.25 g/mol
LogP3.15
Rot. Bonds2

About 1-(5,7-dimethyl-1H-indol-4-yl)prop-2-en-1-one

1-(5,7-dimethyl-1H-indol-4-yl)prop-2-en-1-one (PubChem CID 90057158) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-(5,7-dimethyl-1H-indol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5,7-dimethyl-1H-indol-4-yl)prop-2-en-1-one
PubChem CID90057158
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name1-(5,7-dimethyl-1H-indol-4-yl)prop-2-en-1-one
SMILESC=CC(=O)c1c(C)cc(C)c2[nH]ccc12
InChIInChI=1S/C13H13NO/c1-4-11(15)12-8(2)7-9(3)13-10(12)5-6-14-13/h4-7,14H,1H2,2-3H3
InChIKeyBABKIMKJEONCDY-UHFFFAOYSA-N
XLogP3.15
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dimethyl-1H-indol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(5,7-dimethyl-1H-indol-4-yl)prop-2-en-1-one (CID 90057158) is 1-(5,7-dimethyl-1H-indol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(5,7-dimethyl-1H-indol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(5,7-dimethyl-1H-indol-4-yl)prop-2-en-1-one is C=CC(=O)c1c(C)cc(C)c2[nH]ccc12.
What is the InChIKey of 1-(5,7-dimethyl-1H-indol-4-yl)prop-2-en-1-one?
The InChIKey is BABKIMKJEONCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-4-11(15)12-8(2)7-9(3)13-10(12)5-6-14-13/h4-7,14H,1H2,2-3H3.
What are the key properties of 1-(5,7-dimethyl-1H-indol-4-yl)prop-2-en-1-one?
1-(5,7-dimethyl-1H-indol-4-yl)prop-2-en-1-one has a molecular weight of 199.25 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dimethyl-1H-indol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 90057158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).