methyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate

C23H27N3O3 — CID 135136749

IUPACmethyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
SMILES[H]/N=N/c1c(NC)ccc(C(c2ccc3c(c2)C(=O)CC3)C(C)(C)C(=O)OC)c1C
InChIInChI=1S/C23H27N3O3/c1-13-16(9-10-18(25-4)21(13)26-24)20(23(2,3)22(28)29-5)15-7-6-14-8-11-19(27)17(14)12-15/h6-7,9-10,12,20,24-25H,8,11H2,1-5H3/b26-24+
InChIKeyAJYIIWZEJWRKAX-SHHOIMCASA-N
MW393.49 g/mol
LogP5.16
Rot. Bonds6

About methyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate

methyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate (PubChem CID 135136749) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is methyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
PubChem CID135136749
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Namemethyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
SMILES[H]/N=N/c1c(NC)ccc(C(c2ccc3c(c2)C(=O)CC3)C(C)(C)C(=O)OC)c1C
InChIInChI=1S/C23H27N3O3/c1-13-16(9-10-18(25-4)21(13)26-24)20(23(2,3)22(28)29-5)15-7-6-14-8-11-19(27)17(14)12-15/h6-7,9-10,12,20,24-25H,8,11H2,1-5H3/b26-24+
InChIKeyAJYIIWZEJWRKAX-SHHOIMCASA-N
XLogP5.16
TPSA91.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
The IUPAC name of methyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate (CID 135136749) is methyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate.
What is the SMILES notation for methyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
The canonical SMILES for methyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate is [H]/N=N/c1c(NC)ccc(C(c2ccc3c(c2)C(=O)CC3)C(C)(C)C(=O)OC)c1C.
What is the InChIKey of methyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
The InChIKey is AJYIIWZEJWRKAX-SHHOIMCASA-N. The full InChI is InChI=1S/C23H27N3O3/c1-13-16(9-10-18(25-4)21(13)26-24)20(23(2,3)22(28)29-5)15-7-6-14-8-11-19(27)17(14)12-15/h6-7,9-10,12,20,24-25H,8,11H2,1-5H3/b26-24+.
What are the key properties of methyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
methyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate has a molecular weight of 393.49 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate is sourced from PubChem (CID 135136749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).