5-amino-3,3-dimethyl-1-prop-2-enylindol-2-one

C13H16N2O — CID 58811953

IUPAC5-amino-3,3-dimethyl-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)C(C)(C)c2cc(N)ccc21
InChIInChI=1S/C13H16N2O/c1-4-7-15-11-6-5-9(14)8-10(11)13(2,3)12(15)16/h4-6,8H,1,7,14H2,2-3H3
InChIKeyUVRDVRWJSOBFAJ-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.08
Rot. Bonds2

About 5-amino-3,3-dimethyl-1-prop-2-enylindol-2-one

5-amino-3,3-dimethyl-1-prop-2-enylindol-2-one (PubChem CID 58811953) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-amino-3,3-dimethyl-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name5-amino-3,3-dimethyl-1-prop-2-enylindol-2-one
PubChem CID58811953
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name5-amino-3,3-dimethyl-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)C(C)(C)c2cc(N)ccc21
InChIInChI=1S/C13H16N2O/c1-4-7-15-11-6-5-9(14)8-10(11)13(2,3)12(15)16/h4-6,8H,1,7,14H2,2-3H3
InChIKeyUVRDVRWJSOBFAJ-UHFFFAOYSA-N
XLogP2.08
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3,3-dimethyl-1-prop-2-enylindol-2-one?
The IUPAC name of 5-amino-3,3-dimethyl-1-prop-2-enylindol-2-one (CID 58811953) is 5-amino-3,3-dimethyl-1-prop-2-enylindol-2-one.
What is the SMILES notation for 5-amino-3,3-dimethyl-1-prop-2-enylindol-2-one?
The canonical SMILES for 5-amino-3,3-dimethyl-1-prop-2-enylindol-2-one is C=CCN1C(=O)C(C)(C)c2cc(N)ccc21.
What is the InChIKey of 5-amino-3,3-dimethyl-1-prop-2-enylindol-2-one?
The InChIKey is UVRDVRWJSOBFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-4-7-15-11-6-5-9(14)8-10(11)13(2,3)12(15)16/h4-6,8H,1,7,14H2,2-3H3.
What are the key properties of 5-amino-3,3-dimethyl-1-prop-2-enylindol-2-one?
5-amino-3,3-dimethyl-1-prop-2-enylindol-2-one has a molecular weight of 216.28 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3,3-dimethyl-1-prop-2-enylindol-2-one is sourced from PubChem (CID 58811953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).