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

C18H18N4O4 — CID 2818439

IUPACmethyl 3-[5-[(4-nitrophenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate
SMILESCOC(=O)CCN1CCc2cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C18H18N4O4/c1-26-18(23)9-11-21-10-8-13-12-15(4-7-17(13)21)20-19-14-2-5-16(6-3-14)22(24)25/h2-7,12H,8-11H2,1H3/b20-19+
InChIKeyVBUURYFWBBWJLE-FMQUCBEESA-N
MW354.37 g/mol
LogP3.94
Rot. Bonds6

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

methyl 3-[5-[(4-nitrophenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate (PubChem CID 2818439) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is methyl 3-[5-[(4-nitrophenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[(4-nitrophenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate
PubChem CID2818439
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Namemethyl 3-[5-[(4-nitrophenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate
SMILESCOC(=O)CCN1CCc2cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C18H18N4O4/c1-26-18(23)9-11-21-10-8-13-12-15(4-7-17(13)21)20-19-14-2-5-16(6-3-14)22(24)25/h2-7,12H,8-11H2,1H3/b20-19+
InChIKeyVBUURYFWBBWJLE-FMQUCBEESA-N
XLogP3.94
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(4-nitrophenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate?
The IUPAC name of methyl 3-[5-[(4-nitrophenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate (CID 2818439) is methyl 3-[5-[(4-nitrophenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[(4-nitrophenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate?
The canonical SMILES for methyl 3-[5-[(4-nitrophenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate is COC(=O)CCN1CCc2cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc21.
What is the InChIKey of methyl 3-[5-[(4-nitrophenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate?
The InChIKey is VBUURYFWBBWJLE-FMQUCBEESA-N. The full InChI is InChI=1S/C18H18N4O4/c1-26-18(23)9-11-21-10-8-13-12-15(4-7-17(13)21)20-19-14-2-5-16(6-3-14)22(24)25/h2-7,12H,8-11H2,1H3/b20-19+.
What are the key properties of methyl 3-[5-[(4-nitrophenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate?
methyl 3-[5-[(4-nitrophenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate has a molecular weight of 354.37 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(4-nitrophenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate is sourced from PubChem (CID 2818439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).