3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile

C12H12N2O2 — CID 171901139

IUPAC3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile
SMILESN#CCC(O)C(O)c1cccc2[nH]ccc12
InChIInChI=1S/C12H12N2O2/c13-6-4-11(15)12(16)9-2-1-3-10-8(9)5-7-14-10/h1-3,5,7,11-12,14-16H,4H2
InChIKeyVVWHPTADKNMSDD-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.48
Rot. Bonds3

About 3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile

3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile (PubChem CID 171901139) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile
PubChem CID171901139
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile
SMILESN#CCC(O)C(O)c1cccc2[nH]ccc12
InChIInChI=1S/C12H12N2O2/c13-6-4-11(15)12(16)9-2-1-3-10-8(9)5-7-14-10/h1-3,5,7,11-12,14-16H,4H2
InChIKeyVVWHPTADKNMSDD-UHFFFAOYSA-N
XLogP1.48
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydroxy-4-(1H-indol-4-yl)butanamide
CID 171899347
(3R)-3-(1H-indol-4-yl)-3-phenylpropanenitrile
CID 124636739
4-(1H-benzimidazol-4-yl)-3,4-dihydroxybutanenitrile
CID 171901123
2-ethyl-1-(1H-indol-4-yl)butan-1-ol
CID 115351832
1-(1H-indol-4-yl)-2,4-dimethylpentan-1-ol
CID 114200544
(1R,2S)-2-amino-1-(1H-indol-4-yl)propan-1-ol
CID 94841904
2-amino-1-(1H-indol-4-yl)ethanol
CID 13186941
3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile
CID 171900402
5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid
CID 171901935
2-amino-2-(1H-indol-4-yl)ethanol
CID 55282534
3-amino-1-(1H-indol-4-yl)propan-1-ol
CID 54551349
(2-fluorophenyl)-(1H-indol-4-yl)methanol
CID 113292217

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile (CID 171901139) is 3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile is N#CCC(O)C(O)c1cccc2[nH]ccc12.
What is the InChIKey of 3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile?
The InChIKey is VVWHPTADKNMSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c13-6-4-11(15)12(16)9-2-1-3-10-8(9)5-7-14-10/h1-3,5,7,11-12,14-16H,4H2.
What are the key properties of 3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile?
3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile has a molecular weight of 216.24 g/mol, XLogP of 1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile is sourced from PubChem (CID 171901139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).