2,3-dihydroxy-3-(1-methylindol-5-yl)propanenitrile

C12H12N2O2 — CID 171870442

IUPAC2,3-dihydroxy-3-(1-methylindol-5-yl)propanenitrile
SMILESCn1ccc2cc(C(O)C(O)C#N)ccc21
InChIInChI=1S/C12H12N2O2/c1-14-5-4-8-6-9(2-3-10(8)14)12(16)11(15)7-13/h2-6,11-12,15-16H,1H3
InChIKeyRGOMFJPMEPNENI-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.10
Rot. Bonds2

About 2,3-dihydroxy-3-(1-methylindol-5-yl)propanenitrile

2,3-dihydroxy-3-(1-methylindol-5-yl)propanenitrile (PubChem CID 171870442) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(1-methylindol-5-yl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(1-methylindol-5-yl)propanenitrile
PubChem CID171870442
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2,3-dihydroxy-3-(1-methylindol-5-yl)propanenitrile
SMILESCn1ccc2cc(C(O)C(O)C#N)ccc21
InChIInChI=1S/C12H12N2O2/c1-14-5-4-8-6-9(2-3-10(8)14)12(16)11(15)7-13/h2-6,11-12,15-16H,1H3
InChIKeyRGOMFJPMEPNENI-UHFFFAOYSA-N
XLogP1.10
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methylindol-5-yl)ethanol
CID 83387761
2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile
CID 171870416
bis(1-methylindol-5-yl)borinic acid
CID 140671665
5-butan-2-yl-1-methylindole;ethane
CID 143601269
[2,6-bis(methylsulfanyl)-4-pyridinyl]-(1-methylindol-5-yl)methanol
CID 162651716
2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
CID 171869656
N'-[2-hydroxy-2-(1-methylindol-5-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 121179967
N-[(2S)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 124843514
CID 134968780
CID 134968780
2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile
CID 171870464
2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile
CID 171870100
3-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871320

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(1-methylindol-5-yl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(1-methylindol-5-yl)propanenitrile (CID 171870442) is 2,3-dihydroxy-3-(1-methylindol-5-yl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(1-methylindol-5-yl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(1-methylindol-5-yl)propanenitrile is Cn1ccc2cc(C(O)C(O)C#N)ccc21.
What is the InChIKey of 2,3-dihydroxy-3-(1-methylindol-5-yl)propanenitrile?
The InChIKey is RGOMFJPMEPNENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-14-5-4-8-6-9(2-3-10(8)14)12(16)11(15)7-13/h2-6,11-12,15-16H,1H3.
What are the key properties of 2,3-dihydroxy-3-(1-methylindol-5-yl)propanenitrile?
2,3-dihydroxy-3-(1-methylindol-5-yl)propanenitrile has a molecular weight of 216.24 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(1-methylindol-5-yl)propanenitrile is sourced from PubChem (CID 171870442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).