(3S)-3-amino-3-(4-hydroxy-1H-indol-5-yl)propanenitrile

C11H11N3O — CID 97056546

IUPAC(3S)-3-amino-3-(4-hydroxy-1H-indol-5-yl)propanenitrile
SMILESN#CC[C@H](N)c1ccc2[nH]ccc2c1O
InChIInChI=1S/C11H11N3O/c12-5-3-9(13)7-1-2-10-8(11(7)15)4-6-14-10/h1-2,4,6,9,14-15H,3,13H2/t9-/m0/s1
InChIKeyXCWYUMAIEMKRML-VIFPVBQESA-N
MW201.23 g/mol
LogP1.79
Rot. Bonds2

About (3S)-3-amino-3-(4-hydroxy-1H-indol-5-yl)propanenitrile

(3S)-3-amino-3-(4-hydroxy-1H-indol-5-yl)propanenitrile (PubChem CID 97056546) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-hydroxy-1H-indol-5-yl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-hydroxy-1H-indol-5-yl)propanenitrile
PubChem CID97056546
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name(3S)-3-amino-3-(4-hydroxy-1H-indol-5-yl)propanenitrile
SMILESN#CC[C@H](N)c1ccc2[nH]ccc2c1O
InChIInChI=1S/C11H11N3O/c12-5-3-9(13)7-1-2-10-8(11(7)15)4-6-14-10/h1-2,4,6,9,14-15H,3,13H2/t9-/m0/s1
InChIKeyXCWYUMAIEMKRML-VIFPVBQESA-N
XLogP1.79
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-(1-aminobut-3-enyl)-1H-indol-4-ol
CID 76848376
5-(1-amino-2-methylpropyl)-1H-indol-4-ol
CID 76846445
tert-butyl N-[(2S)-2-amino-2-(4-hydroxy-1H-indol-5-yl)ethyl]carbamate
CID 97056526
(3S)-3-amino-3-(3-fluoro-2-hydroxy-4-methylphenyl)propanenitrile
CID 130665481
(3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile
CID 130632734
3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile
CID 55262773
(3R)-3-(1H-indol-4-yl)-3-phenylpropanenitrile
CID 124636739
3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile
CID 171901139
3-amino-3-(4-hydroxy-1H-pyrrol-3-yl)propanenitrile
CID 130002598
(3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260133
(3R)-3-amino-3-(3-bromo-1H-pyrrol-2-yl)propanenitrile
CID 130624691
2-amino-2-(1H-indol-4-yl)ethanol
CID 55282534

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-hydroxy-1H-indol-5-yl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(4-hydroxy-1H-indol-5-yl)propanenitrile (CID 97056546) is (3S)-3-amino-3-(4-hydroxy-1H-indol-5-yl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(4-hydroxy-1H-indol-5-yl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(4-hydroxy-1H-indol-5-yl)propanenitrile is N#CC[C@H](N)c1ccc2[nH]ccc2c1O.
What is the InChIKey of (3S)-3-amino-3-(4-hydroxy-1H-indol-5-yl)propanenitrile?
The InChIKey is XCWYUMAIEMKRML-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11N3O/c12-5-3-9(13)7-1-2-10-8(11(7)15)4-6-14-10/h1-2,4,6,9,14-15H,3,13H2/t9-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-hydroxy-1H-indol-5-yl)propanenitrile?
(3S)-3-amino-3-(4-hydroxy-1H-indol-5-yl)propanenitrile has a molecular weight of 201.23 g/mol, XLogP of 1.79, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-hydroxy-1H-indol-5-yl)propanenitrile is sourced from PubChem (CID 97056546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).