1-hydroxy-5-methoxy-2-prop-1-en-2-ylindole-3-carbonitrile

C13H12N2O2 — CID 134938394

IUPAC1-hydroxy-5-methoxy-2-prop-1-en-2-ylindole-3-carbonitrile
SMILESC=C(C)c1c(C#N)c2cc(OC)ccc2n1O
InChIInChI=1S/C13H12N2O2/c1-8(2)13-11(7-14)10-6-9(17-3)4-5-12(10)15(13)16/h4-6,16H,1H2,2-3H3
InChIKeyIZAKAUUWJQLSFK-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.79
Rot. Bonds2

About 1-hydroxy-5-methoxy-2-prop-1-en-2-ylindole-3-carbonitrile

1-hydroxy-5-methoxy-2-prop-1-en-2-ylindole-3-carbonitrile (PubChem CID 134938394) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-hydroxy-5-methoxy-2-prop-1-en-2-ylindole-3-carbonitrile.

Molecular Properties

Compound Name1-hydroxy-5-methoxy-2-prop-1-en-2-ylindole-3-carbonitrile
PubChem CID134938394
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name1-hydroxy-5-methoxy-2-prop-1-en-2-ylindole-3-carbonitrile
SMILESC=C(C)c1c(C#N)c2cc(OC)ccc2n1O
InChIInChI=1S/C13H12N2O2/c1-8(2)13-11(7-14)10-6-9(17-3)4-5-12(10)15(13)16/h4-6,16H,1H2,2-3H3
InChIKeyIZAKAUUWJQLSFK-UHFFFAOYSA-N
XLogP2.79
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-methoxy-1-methylindole-3-carbonitrile
CID 82268864
CID 88880986
CID 88880986
1-cyclobutyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile
CID 143511080
1-ethyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile
CID 70859124
2-[(2E,4E)-5-aminohepta-2,4,6-trien-2-yl]-1-ethyl-6-methoxyindole-3-carbonitrile
CID 143511248
2-(4-ethoxyphenyl)-1-ethyl-5-methoxyindole-3-carbonitrile
CID 58694355
2-[4-(azetidine-1-carbonyl)phenyl]-5-methoxy-1-methylindole-3-carbonitrile
CID 143185147
4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)-N-methylbenzamide
CID 58694115
2-amino-5-(4-hydroxy-3,5-dimethoxyphenoxy)-1-methylindole-3-carbonitrile
CID 22180689
tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate
CID 71464018
2-amino-1-ethyl-6-methoxyindole-3-carbonitrile
CID 90970598
2,5-bis(10-methoxybenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 121328799

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-methoxy-2-prop-1-en-2-ylindole-3-carbonitrile?
The IUPAC name of 1-hydroxy-5-methoxy-2-prop-1-en-2-ylindole-3-carbonitrile (CID 134938394) is 1-hydroxy-5-methoxy-2-prop-1-en-2-ylindole-3-carbonitrile.
What is the SMILES notation for 1-hydroxy-5-methoxy-2-prop-1-en-2-ylindole-3-carbonitrile?
The canonical SMILES for 1-hydroxy-5-methoxy-2-prop-1-en-2-ylindole-3-carbonitrile is C=C(C)c1c(C#N)c2cc(OC)ccc2n1O.
What is the InChIKey of 1-hydroxy-5-methoxy-2-prop-1-en-2-ylindole-3-carbonitrile?
The InChIKey is IZAKAUUWJQLSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-8(2)13-11(7-14)10-6-9(17-3)4-5-12(10)15(13)16/h4-6,16H,1H2,2-3H3.
What are the key properties of 1-hydroxy-5-methoxy-2-prop-1-en-2-ylindole-3-carbonitrile?
1-hydroxy-5-methoxy-2-prop-1-en-2-ylindole-3-carbonitrile has a molecular weight of 228.25 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-methoxy-2-prop-1-en-2-ylindole-3-carbonitrile is sourced from PubChem (CID 134938394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).