methyl 3-[5-[(4-methylphenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate

C19H21N3O2 — CID 2818368

IUPACmethyl 3-[5-[(4-methylphenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate
SMILESCOC(=O)CCN1CCc2cc(/N=N/c3ccc(C)cc3)ccc21
InChIInChI=1S/C19H21N3O2/c1-14-3-5-16(6-4-14)20-21-17-7-8-18-15(13-17)9-11-22(18)12-10-19(23)24-2/h3-8,13H,9-12H2,1-2H3/b21-20+
InChIKeyQYSGVJSWHDKCHJ-QZQOTICOSA-N
MW323.40 g/mol
LogP4.34
Rot. Bonds5

About methyl 3-[5-[(4-methylphenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate

methyl 3-[5-[(4-methylphenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate (PubChem CID 2818368) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is methyl 3-[5-[(4-methylphenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[(4-methylphenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate
PubChem CID2818368
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Namemethyl 3-[5-[(4-methylphenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate
SMILESCOC(=O)CCN1CCc2cc(/N=N/c3ccc(C)cc3)ccc21
InChIInChI=1S/C19H21N3O2/c1-14-3-5-16(6-4-14)20-21-17-7-8-18-15(13-17)9-11-22(18)12-10-19(23)24-2/h3-8,13H,9-12H2,1-2H3/b21-20+
InChIKeyQYSGVJSWHDKCHJ-QZQOTICOSA-N
XLogP4.34
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(4-methylphenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate?
The IUPAC name of methyl 3-[5-[(4-methylphenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate (CID 2818368) is methyl 3-[5-[(4-methylphenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[(4-methylphenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate?
The canonical SMILES for methyl 3-[5-[(4-methylphenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate is COC(=O)CCN1CCc2cc(/N=N/c3ccc(C)cc3)ccc21.
What is the InChIKey of methyl 3-[5-[(4-methylphenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate?
The InChIKey is QYSGVJSWHDKCHJ-QZQOTICOSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-14-3-5-16(6-4-14)20-21-17-7-8-18-15(13-17)9-11-22(18)12-10-19(23)24-2/h3-8,13H,9-12H2,1-2H3/b21-20+.
What are the key properties of methyl 3-[5-[(4-methylphenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate?
methyl 3-[5-[(4-methylphenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate has a molecular weight of 323.40 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(4-methylphenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate is sourced from PubChem (CID 2818368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).