2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3H-quinazolin-4-one

C20H16BrN3O2 — CID 135559005

IUPAC2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3H-quinazolin-4-one
SMILESCCCN1C(=O)/C(=C\c2nc3ccccc3c(=O)[nH]2)c2cc(Br)ccc21
InChIInChI=1S/C20H16BrN3O2/c1-2-9-24-17-8-7-12(21)10-14(17)15(20(24)26)11-18-22-16-6-4-3-5-13(16)19(25)23-18/h3-8,10-11H,2,9H2,1H3,(H,22,23,25)/b15-11-
InChIKeyGWHGHTNSNNHJAG-PTNGSMBKSA-N
MW410.27 g/mol
LogP3.98
Rot. Bonds3

About 2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3H-quinazolin-4-one

2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3H-quinazolin-4-one (PubChem CID 135559005) has the molecular formula C20H16BrN3O2 and a molecular weight of 410.27 g/mol. Its IUPAC name is 2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3H-quinazolin-4-one
PubChem CID135559005
Molecular FormulaC20H16BrN3O2
Molecular Weight410.27 g/mol
Exact Mass409.04
IUPAC Name2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3H-quinazolin-4-one
SMILESCCCN1C(=O)/C(=C\c2nc3ccccc3c(=O)[nH]2)c2cc(Br)ccc21
InChIInChI=1S/C20H16BrN3O2/c1-2-9-24-17-8-7-12(21)10-14(17)15(20(24)26)11-18-22-16-6-4-3-5-13(16)19(25)23-18/h3-8,10-11H,2,9H2,1H3,(H,22,23,25)/b15-11-
InChIKeyGWHGHTNSNNHJAG-PTNGSMBKSA-N
XLogP3.98
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3H-quinazolin-4-one (CID 135559005) is 2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3H-quinazolin-4-one is CCCN1C(=O)/C(=C\c2nc3ccccc3c(=O)[nH]2)c2cc(Br)ccc21.
What is the InChIKey of 2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3H-quinazolin-4-one?
The InChIKey is GWHGHTNSNNHJAG-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H16BrN3O2/c1-2-9-24-17-8-7-12(21)10-14(17)15(20(24)26)11-18-22-16-6-4-3-5-13(16)19(25)23-18/h3-8,10-11H,2,9H2,1H3,(H,22,23,25)/b15-11-.
What are the key properties of 2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3H-quinazolin-4-one?
2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3H-quinazolin-4-one has a molecular weight of 410.27 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(5-bromo-2-oxo-1-propylindol-3-ylidene)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135559005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).