3-[3-[2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]ethenyl]indol-1-yl]propanenitrile

C27H19N5O3 — CID 3927697

IUPAC3-[3-[2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]ethenyl]indol-1-yl]propanenitrile
SMILESN#CCCn1cc(C=Cc2nc3ccccc3c(=O)n2-c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C27H19N5O3/c28-15-6-16-30-18-19(22-9-2-4-12-25(22)30)13-14-26-29-24-11-3-1-10-23(24)27(33)31(26)20-7-5-8-21(17-20)32(34)35/h1-5,7-14,17-18H,6,16H2
InChIKeyASQQQWHNEXRFBT-UHFFFAOYSA-N
MW461.48 g/mol
LogP5.33
Rot. Bonds6

About 3-[3-[2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]ethenyl]indol-1-yl]propanenitrile

3-[3-[2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]ethenyl]indol-1-yl]propanenitrile (PubChem CID 3927697) has the molecular formula C27H19N5O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-[3-[2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]ethenyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]ethenyl]indol-1-yl]propanenitrile
PubChem CID3927697
Molecular FormulaC27H19N5O3
Molecular Weight461.48 g/mol
Exact Mass461.15
IUPAC Name3-[3-[2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]ethenyl]indol-1-yl]propanenitrile
SMILESN#CCCn1cc(C=Cc2nc3ccccc3c(=O)n2-c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C27H19N5O3/c28-15-6-16-30-18-19(22-9-2-4-12-25(22)30)13-14-26-29-24-11-3-1-10-23(24)27(33)31(26)20-7-5-8-21(17-20)32(34)35/h1-5,7-14,17-18H,6,16H2
InChIKeyASQQQWHNEXRFBT-UHFFFAOYSA-N
XLogP5.33
TPSA106.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 3-[3-[2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]ethenyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]ethenyl]indol-1-yl]propanenitrile (CID 3927697) is 3-[3-[2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]ethenyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]ethenyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]ethenyl]indol-1-yl]propanenitrile is N#CCCn1cc(C=Cc2nc3ccccc3c(=O)n2-c2cccc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of 3-[3-[2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]ethenyl]indol-1-yl]propanenitrile?
The InChIKey is ASQQQWHNEXRFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O3/c28-15-6-16-30-18-19(22-9-2-4-12-25(22)30)13-14-26-29-24-11-3-1-10-23(24)27(33)31(26)20-7-5-8-21(17-20)32(34)35/h1-5,7-14,17-18H,6,16H2.
What are the key properties of 3-[3-[2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]ethenyl]indol-1-yl]propanenitrile?
3-[3-[2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]ethenyl]indol-1-yl]propanenitrile has a molecular weight of 461.48 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]ethenyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 3927697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).