1-[2-[(tert-butylamino)methyl]prop-2-enyl]-3,3-dimethylindol-2-one

C18H26N2O — CID 103072771

IUPAC1-[2-[(tert-butylamino)methyl]prop-2-enyl]-3,3-dimethylindol-2-one
SMILESC=C(CNC(C)(C)C)CN1C(=O)C(C)(C)c2ccccc21
InChIInChI=1S/C18H26N2O/c1-13(11-19-17(2,3)4)12-20-15-10-8-7-9-14(15)18(5,6)16(20)21/h7-10,19H,1,11-12H2,2-6H3
InChIKeyUHRGRYGHNRTJHC-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.26
Rot. Bonds4

About 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-3,3-dimethylindol-2-one

1-[2-[(tert-butylamino)methyl]prop-2-enyl]-3,3-dimethylindol-2-one (PubChem CID 103072771) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-3,3-dimethylindol-2-one.

Molecular Properties

Compound Name1-[2-[(tert-butylamino)methyl]prop-2-enyl]-3,3-dimethylindol-2-one
PubChem CID103072771
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1-[2-[(tert-butylamino)methyl]prop-2-enyl]-3,3-dimethylindol-2-one
SMILESC=C(CNC(C)(C)C)CN1C(=O)C(C)(C)c2ccccc21
InChIInChI=1S/C18H26N2O/c1-13(11-19-17(2,3)4)12-20-15-10-8-7-9-14(15)18(5,6)16(20)21/h7-10,19H,1,11-12H2,2-6H3
InChIKeyUHRGRYGHNRTJHC-UHFFFAOYSA-N
XLogP3.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane
CID 157034638
3,3-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-2-one
CID 51691258
N-(cyclopropylmethyl)-2-(3,3-dimethyl-2-oxoindol-1-yl)-N-methylacetamide
CID 95748634
1-(3-bromopropyl)-3,3-dimethylindol-2-one
CID 15881759
N-(3-chloro-2-methylphenyl)-2-(3,3-dimethyl-2-oxoindol-1-yl)acetamide
CID 53025402
3,3-dimethyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]indol-2-one
CID 58834365
1-(3-chloro-2-methylpropyl)-3,3-dimethylindol-2-one
CID 80500181
1-but-3-ynyl-3,3-dimethylindol-2-one
CID 80500280
3,3-dimethyl-1-[(2-methyloxiran-2-yl)methyl]indol-2-one
CID 87852847
2-(3,3-dimethyl-2-oxoindol-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 22583355
N-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2-oxoindol-1-yl)acetamide
CID 53057385
1-(5-bromopentyl)-3,3-dimethylindol-2-one
CID 80500399

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-3,3-dimethylindol-2-one?
The IUPAC name of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-3,3-dimethylindol-2-one (CID 103072771) is 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-3,3-dimethylindol-2-one.
What is the SMILES notation for 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-3,3-dimethylindol-2-one?
The canonical SMILES for 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-3,3-dimethylindol-2-one is C=C(CNC(C)(C)C)CN1C(=O)C(C)(C)c2ccccc21.
What is the InChIKey of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-3,3-dimethylindol-2-one?
The InChIKey is UHRGRYGHNRTJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-13(11-19-17(2,3)4)12-20-15-10-8-7-9-14(15)18(5,6)16(20)21/h7-10,19H,1,11-12H2,2-6H3.
What are the key properties of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-3,3-dimethylindol-2-one?
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-3,3-dimethylindol-2-one has a molecular weight of 286.42 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-3,3-dimethylindol-2-one is sourced from PubChem (CID 103072771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).