2-[4-[2-amino-2-hydroxy-1-(1H-indol-3-yl)ethyl]phenyl]acetonitrile

C18H17N3O — CID 70613772

IUPAC2-[4-[2-amino-2-hydroxy-1-(1H-indol-3-yl)ethyl]phenyl]acetonitrile
SMILESN#CCc1ccc(C(c2c[nH]c3ccccc23)C(N)O)cc1
InChIInChI=1S/C18H17N3O/c19-10-9-12-5-7-13(8-6-12)17(18(20)22)15-11-21-16-4-2-1-3-14(15)16/h1-8,11,17-18,21-22H,9,20H2
InChIKeyDXCFHIFZPPICID-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.64
Rot. Bonds4

About 2-[4-[2-amino-2-hydroxy-1-(1H-indol-3-yl)ethyl]phenyl]acetonitrile

2-[4-[2-amino-2-hydroxy-1-(1H-indol-3-yl)ethyl]phenyl]acetonitrile (PubChem CID 70613772) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[4-[2-amino-2-hydroxy-1-(1H-indol-3-yl)ethyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-amino-2-hydroxy-1-(1H-indol-3-yl)ethyl]phenyl]acetonitrile
PubChem CID70613772
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name2-[4-[2-amino-2-hydroxy-1-(1H-indol-3-yl)ethyl]phenyl]acetonitrile
SMILESN#CCc1ccc(C(c2c[nH]c3ccccc23)C(N)O)cc1
InChIInChI=1S/C18H17N3O/c19-10-9-12-5-7-13(8-6-12)17(18(20)22)15-11-21-16-4-2-1-3-14(15)16/h1-8,11,17-18,21-22H,9,20H2
InChIKeyDXCFHIFZPPICID-UHFFFAOYSA-N
XLogP2.64
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R,2R)-2-(1H-indol-3-yl)-1,2-diphenylethanol
CID 15981834
(1R,2R)-2-(1H-indol-3-yl)-1,2-bis(4-methylphenyl)ethanol
CID 164684988
2-[amino(1H-indol-3-yl)methyl]-3-methylbutanenitrile
CID 116946345
(2R,3S,4S)-5,5-bis(1H-indol-3-yl)pentane-1,2,3,4-tetrol
CID 73349379
2-[4-(1H-indol-3-ylmethylamino)phenyl]acetonitrile
CID 60681635
ethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate
CID 102343294
(2S,3S)-3-(1H-indol-3-yl)butan-2-ol
CID 130705083
3-amino-1-(1H-indol-3-yl)propan-1-ol
CID 82281300
(1R)-1-(1H-indol-3-yl)-2,2-dimethylpropan-1-amine
CID 131535143
2-(1H-indol-3-yl)propan-1-amine
CID 6452095
3-propan-2-yl-1H-indole
CID 12534824
(1R)-1-(1H-indol-3-yl)-2-methylbutan-1-amine
CID 171197987

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-2-hydroxy-1-(1H-indol-3-yl)ethyl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-amino-2-hydroxy-1-(1H-indol-3-yl)ethyl]phenyl]acetonitrile (CID 70613772) is 2-[4-[2-amino-2-hydroxy-1-(1H-indol-3-yl)ethyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-amino-2-hydroxy-1-(1H-indol-3-yl)ethyl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-amino-2-hydroxy-1-(1H-indol-3-yl)ethyl]phenyl]acetonitrile is N#CCc1ccc(C(c2c[nH]c3ccccc23)C(N)O)cc1.
What is the InChIKey of 2-[4-[2-amino-2-hydroxy-1-(1H-indol-3-yl)ethyl]phenyl]acetonitrile?
The InChIKey is DXCFHIFZPPICID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c19-10-9-12-5-7-13(8-6-12)17(18(20)22)15-11-21-16-4-2-1-3-14(15)16/h1-8,11,17-18,21-22H,9,20H2.
What are the key properties of 2-[4-[2-amino-2-hydroxy-1-(1H-indol-3-yl)ethyl]phenyl]acetonitrile?
2-[4-[2-amino-2-hydroxy-1-(1H-indol-3-yl)ethyl]phenyl]acetonitrile has a molecular weight of 291.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-2-hydroxy-1-(1H-indol-3-yl)ethyl]phenyl]acetonitrile is sourced from PubChem (CID 70613772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).