benzyl 3-cyano-1H-indole-5-carboxylate;hydroxylamine;hydrochloride

C17H16ClN3O3 — CID 158633684

IUPACbenzyl 3-cyano-1H-indole-5-carboxylate;hydroxylamine;hydrochloride
SMILESCl.N#Cc1c[nH]c2ccc(C(=O)OCc3ccccc3)cc12.NO
InChIInChI=1S/C17H12N2O2.ClH.H3NO/c18-9-14-10-19-16-7-6-13(8-15(14)16)17(20)21-11-12-4-2-1-3-5-12;;1-2/h1-8,10,19H,11H2;1H;2H,1H2
InChIKeyVUMWWGRSZGFMDX-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.15
Rot. Bonds3

About benzyl 3-cyano-1H-indole-5-carboxylate;hydroxylamine;hydrochloride

benzyl 3-cyano-1H-indole-5-carboxylate;hydroxylamine;hydrochloride (PubChem CID 158633684) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is benzyl 3-cyano-1H-indole-5-carboxylate;hydroxylamine;hydrochloride.

Molecular Properties

Compound Namebenzyl 3-cyano-1H-indole-5-carboxylate;hydroxylamine;hydrochloride
PubChem CID158633684
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Namebenzyl 3-cyano-1H-indole-5-carboxylate;hydroxylamine;hydrochloride
SMILESCl.N#Cc1c[nH]c2ccc(C(=O)OCc3ccccc3)cc12.NO
InChIInChI=1S/C17H12N2O2.ClH.H3NO/c18-9-14-10-19-16-7-6-13(8-15(14)16)17(20)21-11-12-4-2-1-3-5-12;;1-2/h1-8,10,19H,11H2;1H;2H,1H2
InChIKeyVUMWWGRSZGFMDX-UHFFFAOYSA-N
XLogP3.15
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 1H-indole-3,5-dicarboxylate
CID 11617934
benzyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 50888023
benzyl 2-cyano-5-fluorobenzoate
CID 172648964
benzyl benzoate
CID 2345
trans-(1S,2S)-2-(3-cyano-1H-indole-5-carbonyl)cyclopropane-1-carboxylic acid
CID 71612690
benzyl 2-cyano-5-methylbenzoate
CID 172648962
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 3-(5-cyanothiophen-2-yl)benzoate
CID 172650997
ethyl 3-benzoyl-1H-indole-5-carboxylate
CID 10589798
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
benzyl 3-amino-4-hydrazinylbenzoate
CID 67596357
2-(2-amino-4-phenylmethoxycarbonylphenyl)acetic acid
CID 140983421

Frequently Asked Questions

What is the IUPAC name of benzyl 3-cyano-1H-indole-5-carboxylate;hydroxylamine;hydrochloride?
The IUPAC name of benzyl 3-cyano-1H-indole-5-carboxylate;hydroxylamine;hydrochloride (CID 158633684) is benzyl 3-cyano-1H-indole-5-carboxylate;hydroxylamine;hydrochloride.
What is the SMILES notation for benzyl 3-cyano-1H-indole-5-carboxylate;hydroxylamine;hydrochloride?
The canonical SMILES for benzyl 3-cyano-1H-indole-5-carboxylate;hydroxylamine;hydrochloride is Cl.N#Cc1c[nH]c2ccc(C(=O)OCc3ccccc3)cc12.NO.
What is the InChIKey of benzyl 3-cyano-1H-indole-5-carboxylate;hydroxylamine;hydrochloride?
The InChIKey is VUMWWGRSZGFMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2.ClH.H3NO/c18-9-14-10-19-16-7-6-13(8-15(14)16)17(20)21-11-12-4-2-1-3-5-12;;1-2/h1-8,10,19H,11H2;1H;2H,1H2.
What are the key properties of benzyl 3-cyano-1H-indole-5-carboxylate;hydroxylamine;hydrochloride?
benzyl 3-cyano-1H-indole-5-carboxylate;hydroxylamine;hydrochloride has a molecular weight of 345.79 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-cyano-1H-indole-5-carboxylate;hydroxylamine;hydrochloride is sourced from PubChem (CID 158633684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).