3-amino-1-[(E)-2-ethenylbut-2-enyl]-5-methyl-3H-indol-2-one

C15H18N2O — CID 76853938

IUPAC3-amino-1-[(E)-2-ethenylbut-2-enyl]-5-methyl-3H-indol-2-one
SMILESC=C/C(=C\C)CN1C(=O)C(N)c2cc(C)ccc21
InChIInChI=1S/C15H18N2O/c1-4-11(5-2)9-17-13-7-6-10(3)8-12(13)14(16)15(17)18/h4-8,14H,1,9,16H2,2-3H3/b11-5+
InChIKeyMIFLFPLBPIWQIP-VZUCSPMQSA-N
MW242.32 g/mol
LogP2.47
Rot. Bonds3

About 3-amino-1-[(E)-2-ethenylbut-2-enyl]-5-methyl-3H-indol-2-one

3-amino-1-[(E)-2-ethenylbut-2-enyl]-5-methyl-3H-indol-2-one (PubChem CID 76853938) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-amino-1-[(E)-2-ethenylbut-2-enyl]-5-methyl-3H-indol-2-one.

Molecular Properties

Compound Name3-amino-1-[(E)-2-ethenylbut-2-enyl]-5-methyl-3H-indol-2-one
PubChem CID76853938
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name3-amino-1-[(E)-2-ethenylbut-2-enyl]-5-methyl-3H-indol-2-one
SMILESC=C/C(=C\C)CN1C(=O)C(N)c2cc(C)ccc21
InChIInChI=1S/C15H18N2O/c1-4-11(5-2)9-17-13-7-6-10(3)8-12(13)14(16)15(17)18/h4-8,14H,1,9,16H2,2-3H3/b11-5+
InChIKeyMIFLFPLBPIWQIP-VZUCSPMQSA-N
XLogP2.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-5-methyl-2-oxo-3H-indol-1-yl)-N-(2-cyanoethyl)acetamide
CID 43254827
(3S)-3-amino-1-[(4-fluorophenyl)methyl]-5-methyl-3H-indol-2-one
CID 99644340
3-amino-5-methyl-1-[(2-methylphenyl)methyl]-3H-indol-2-one
CID 43254834
3-amino-1-(cyclopentylmethyl)-5-methyl-3H-indol-2-one
CID 114994368
3-amino-1-[2-(diethylamino)ethyl]-5-methyl-3H-indol-2-one
CID 43254795
3-amino-1-[(4-methoxyphenyl)methyl]-5-methyl-3H-indol-2-one
CID 43254825
3-amino-1-[(5-ethylthiophen-2-yl)methyl]-5-methyl-3H-indol-2-one
CID 43254818
3-amino-5-chloro-1-[(4-methylphenyl)methyl]-3H-indol-2-one
CID 43254913
3-amino-5-methyl-1-(2-morpholin-4-ylethyl)-3H-indol-2-one
CID 43254791
2-(3-amino-5-chloro-2-oxo-3H-indol-1-yl)-N-propan-2-ylacetamide
CID 43254924
2-(3-amino-5-bromo-2-oxo-3H-indol-1-yl)-N,N-dimethylacetamide
CID 43255081
3-amino-5-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-indol-2-one
CID 43255083

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(E)-2-ethenylbut-2-enyl]-5-methyl-3H-indol-2-one?
The IUPAC name of 3-amino-1-[(E)-2-ethenylbut-2-enyl]-5-methyl-3H-indol-2-one (CID 76853938) is 3-amino-1-[(E)-2-ethenylbut-2-enyl]-5-methyl-3H-indol-2-one.
What is the SMILES notation for 3-amino-1-[(E)-2-ethenylbut-2-enyl]-5-methyl-3H-indol-2-one?
The canonical SMILES for 3-amino-1-[(E)-2-ethenylbut-2-enyl]-5-methyl-3H-indol-2-one is C=C/C(=C\C)CN1C(=O)C(N)c2cc(C)ccc21.
What is the InChIKey of 3-amino-1-[(E)-2-ethenylbut-2-enyl]-5-methyl-3H-indol-2-one?
The InChIKey is MIFLFPLBPIWQIP-VZUCSPMQSA-N. The full InChI is InChI=1S/C15H18N2O/c1-4-11(5-2)9-17-13-7-6-10(3)8-12(13)14(16)15(17)18/h4-8,14H,1,9,16H2,2-3H3/b11-5+.
What are the key properties of 3-amino-1-[(E)-2-ethenylbut-2-enyl]-5-methyl-3H-indol-2-one?
3-amino-1-[(E)-2-ethenylbut-2-enyl]-5-methyl-3H-indol-2-one has a molecular weight of 242.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(E)-2-ethenylbut-2-enyl]-5-methyl-3H-indol-2-one is sourced from PubChem (CID 76853938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).