2-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-5-nitrobenzonitrile

C18H16N4O3 — CID 95981821

IUPAC2-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N[C@@H](CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C18H16N4O3/c19-9-12-8-15(22(24)25)5-6-17(12)21-14(11-23)7-13-10-20-18-4-2-1-3-16(13)18/h1-6,8,10,14,20-21,23H,7,11H2/t14-/m1/s1
InChIKeyOYQQBLUMJOOEIC-CQSZACIVSA-N
MW336.35 g/mol
LogP2.96
Rot. Bonds6

About 2-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-5-nitrobenzonitrile

2-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-5-nitrobenzonitrile (PubChem CID 95981821) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-5-nitrobenzonitrile
PubChem CID95981821
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name2-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N[C@@H](CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C18H16N4O3/c19-9-12-8-15(22(24)25)5-6-17(12)21-14(11-23)7-13-10-20-18-4-2-1-3-16(13)18/h1-6,8,10,14,20-21,23H,7,11H2/t14-/m1/s1
InChIKeyOYQQBLUMJOOEIC-CQSZACIVSA-N
XLogP2.96
TPSA114.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile
CID 60565262
(2R)-3-(1H-indol-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]propan-1-ol
CID 97322520
2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate
CID 45049886
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 4844045
2-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid
CID 15251690
N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide
CID 2827451
butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate
CID 6427020
2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 95775364
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960237
5-[(2-cyanophenoxy)methyl]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]furan-2-carboxamide
CID 97254540
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
2-[(7-chloroquinolin-4-yl)amino]-3-(1H-indol-3-yl)propan-1-ol
CID 146126635

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-5-nitrobenzonitrile (CID 95981821) is 2-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N[C@@H](CO)Cc1c[nH]c2ccccc12.
What is the InChIKey of 2-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-5-nitrobenzonitrile?
The InChIKey is OYQQBLUMJOOEIC-CQSZACIVSA-N. The full InChI is InChI=1S/C18H16N4O3/c19-9-12-8-15(22(24)25)5-6-17(12)21-14(11-23)7-13-10-20-18-4-2-1-3-16(13)18/h1-6,8,10,14,20-21,23H,7,11H2/t14-/m1/s1.
What are the key properties of 2-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-5-nitrobenzonitrile?
2-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-5-nitrobenzonitrile has a molecular weight of 336.35 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-5-nitrobenzonitrile is sourced from PubChem (CID 95981821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).