(E)-2-(3,3-dimethylindol-2-yl)-3-hydroxyprop-2-enal

C13H13NO2 — CID 139068970

IUPAC(E)-2-(3,3-dimethylindol-2-yl)-3-hydroxyprop-2-enal
SMILESCC1(C)C(/C(C=O)=C\O)=Nc2ccccc21
InChIInChI=1S/C13H13NO2/c1-13(2)10-5-3-4-6-11(10)14-12(13)9(7-15)8-16/h3-8,15H,1-2H3/b9-7-
InChIKeyUOHPWQMHYQSXED-CLFYSBASSA-N
MW215.25 g/mol
LogP2.69
Rot. Bonds2

About (E)-2-(3,3-dimethylindol-2-yl)-3-hydroxyprop-2-enal

(E)-2-(3,3-dimethylindol-2-yl)-3-hydroxyprop-2-enal (PubChem CID 139068970) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (E)-2-(3,3-dimethylindol-2-yl)-3-hydroxyprop-2-enal.

Molecular Properties

Compound Name(E)-2-(3,3-dimethylindol-2-yl)-3-hydroxyprop-2-enal
PubChem CID139068970
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(E)-2-(3,3-dimethylindol-2-yl)-3-hydroxyprop-2-enal
SMILESCC1(C)C(/C(C=O)=C\O)=Nc2ccccc21
InChIInChI=1S/C13H13NO2/c1-13(2)10-5-3-4-6-11(10)14-12(13)9(7-15)8-16/h3-8,15H,1-2H3/b9-7-
InChIKeyUOHPWQMHYQSXED-CLFYSBASSA-N
XLogP2.69
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,3-dimethylindol-2-yl)ethanone
CID 2752622
(Z)-2-(3,3-dimethylpyrrolo[3,2-h]quinolin-2-yl)-3-hydroxyprop-2-enal
CID 135870726
bis(2,3,3-trimethylindole);dihydrobromide
CID 175169971
(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 22887414
2,3-dimethylindole-3-carbaldehyde
CID 174957699
3-(3,3-dimethylindol-2-yl)propanoic acid
CID 142727423
3,3-dimethylindole-2-carbonitrile
CID 2752626
3,3-dimethyl-2-phenylindole;ethane
CID 90996712
2-[(E)-2-(2-methoxyphenyl)ethenyl]-3,3-dimethylindole
CID 71656290
4-[4-[2-(3,3-dimethylindol-2-yl)ethenyl]-N-(4-hydroxyphenyl)anilino]phenol
CID 175895212
2-(3,3-dimethylindol-2-yl)-1-pyridin-4-ylethanone
CID 4214693
4-[(E)-2-(3,3-dimethylindol-2-yl)ethenyl]-N,N-diphenylaniline
CID 101369644

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,3-dimethylindol-2-yl)-3-hydroxyprop-2-enal?
The IUPAC name of (E)-2-(3,3-dimethylindol-2-yl)-3-hydroxyprop-2-enal (CID 139068970) is (E)-2-(3,3-dimethylindol-2-yl)-3-hydroxyprop-2-enal.
What is the SMILES notation for (E)-2-(3,3-dimethylindol-2-yl)-3-hydroxyprop-2-enal?
The canonical SMILES for (E)-2-(3,3-dimethylindol-2-yl)-3-hydroxyprop-2-enal is CC1(C)C(/C(C=O)=C\O)=Nc2ccccc21.
What is the InChIKey of (E)-2-(3,3-dimethylindol-2-yl)-3-hydroxyprop-2-enal?
The InChIKey is UOHPWQMHYQSXED-CLFYSBASSA-N. The full InChI is InChI=1S/C13H13NO2/c1-13(2)10-5-3-4-6-11(10)14-12(13)9(7-15)8-16/h3-8,15H,1-2H3/b9-7-.
What are the key properties of (E)-2-(3,3-dimethylindol-2-yl)-3-hydroxyprop-2-enal?
(E)-2-(3,3-dimethylindol-2-yl)-3-hydroxyprop-2-enal has a molecular weight of 215.25 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,3-dimethylindol-2-yl)-3-hydroxyprop-2-enal is sourced from PubChem (CID 139068970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).