4-(2,3-dihydro-1H-indol-5-yl)-3,4-dihydroxybutanenitrile

C12H14N2O2 — CID 171901136

IUPAC4-(2,3-dihydro-1H-indol-5-yl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1ccc2c(c1)CCN2
InChIInChI=1S/C12H14N2O2/c13-5-3-11(15)12(16)9-1-2-10-8(7-9)4-6-14-10/h1-2,7,11-12,14-16H,3-4,6H2
InChIKeyDKAJYWWSBDJRIO-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.96
Rot. Bonds3

About 4-(2,3-dihydro-1H-indol-5-yl)-3,4-dihydroxybutanenitrile

4-(2,3-dihydro-1H-indol-5-yl)-3,4-dihydroxybutanenitrile (PubChem CID 171901136) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-indol-5-yl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-indol-5-yl)-3,4-dihydroxybutanenitrile
PubChem CID171901136
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4-(2,3-dihydro-1H-indol-5-yl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1ccc2c(c1)CCN2
InChIInChI=1S/C12H14N2O2/c13-5-3-11(15)12(16)9-1-2-10-8(7-9)4-6-14-10/h1-2,7,11-12,14-16H,3-4,6H2
InChIKeyDKAJYWWSBDJRIO-UHFFFAOYSA-N
XLogP0.96
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-azido-1-(2,3-dihydro-1H-indol-5-yl)butane-1,2-diol
CID 171879635
3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-6-yl)butanenitrile
CID 171901199
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
3-amino-3-(2,3-dihydro-1H-indol-5-yl)propan-1-ol
CID 55297643
4-(2,3-dioxo-1H-indol-6-yl)-3,4-dihydroxybutanenitrile
CID 171901747
2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile
CID 171900994
3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile
CID 171901708
4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171902029
3-(2,3-dihydro-1H-indol-5-yl)-3-phenylpropanoic acid
CID 23003978
4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile
CID 171900866
3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile
CID 171900901
1-(2,3-dihydro-1H-indol-5-yl)-2-methoxyethanamine
CID 55297644

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-indol-5-yl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(2,3-dihydro-1H-indol-5-yl)-3,4-dihydroxybutanenitrile (CID 171901136) is 4-(2,3-dihydro-1H-indol-5-yl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(2,3-dihydro-1H-indol-5-yl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(2,3-dihydro-1H-indol-5-yl)-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1ccc2c(c1)CCN2.
What is the InChIKey of 4-(2,3-dihydro-1H-indol-5-yl)-3,4-dihydroxybutanenitrile?
The InChIKey is DKAJYWWSBDJRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-5-3-11(15)12(16)9-1-2-10-8(7-9)4-6-14-10/h1-2,7,11-12,14-16H,3-4,6H2.
What are the key properties of 4-(2,3-dihydro-1H-indol-5-yl)-3,4-dihydroxybutanenitrile?
4-(2,3-dihydro-1H-indol-5-yl)-3,4-dihydroxybutanenitrile has a molecular weight of 218.26 g/mol, XLogP of 0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-indol-5-yl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171901136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).