[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate

C32H28N4O3 — CID 3929031

IUPAC[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
SMILESCN(C)c1ccc(/N=N\c2ccccc2C(=O)OCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)cc1
InChIInChI=1S/C32H28N4O3/c1-35(2)24-19-17-23(18-20-24)33-34-27-15-9-7-13-25(27)32(38)39-21-29(37)30-26-14-8-10-16-28(26)36(3)31(30)22-11-5-4-6-12-22/h4-20H,21H2,1-3H3/b34-33-
InChIKeyQBSKZRHMSFDGPF-YHZPTAEISA-N
MW516.60 g/mol
LogP7.37
Rot. Bonds8

About [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate

[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate (PubChem CID 3929031) has the molecular formula C32H28N4O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Name[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
PubChem CID3929031
Molecular FormulaC32H28N4O3
Molecular Weight516.60 g/mol
Exact Mass516.22
IUPAC Name[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
SMILESCN(C)c1ccc(/N=N\c2ccccc2C(=O)OCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)cc1
InChIInChI=1S/C32H28N4O3/c1-35(2)24-19-17-23(18-20-24)33-34-27-15-9-7-13-25(27)32(38)39-21-29(37)30-26-14-8-10-16-28(26)36(3)31(30)22-11-5-4-6-12-22/h4-20H,21H2,1-3H3/b34-33-
InChIKeyQBSKZRHMSFDGPF-YHZPTAEISA-N
XLogP7.37
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 57.37
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The IUPAC name of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate (CID 3929031) is [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate.
What is the SMILES notation for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The canonical SMILES for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate is CN(C)c1ccc(/N=N\c2ccccc2C(=O)OCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)cc1.
What is the InChIKey of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The InChIKey is QBSKZRHMSFDGPF-YHZPTAEISA-N. The full InChI is InChI=1S/C32H28N4O3/c1-35(2)24-19-17-23(18-20-24)33-34-27-15-9-7-13-25(27)32(38)39-21-29(37)30-26-14-8-10-16-28(26)36(3)31(30)22-11-5-4-6-12-22/h4-20H,21H2,1-3H3/b34-33-.
What are the key properties of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate has a molecular weight of 516.60 g/mol, XLogP of 7.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate is sourced from PubChem (CID 3929031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).