2-[(Z)-(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]-3H-quinazolin-4-one

C20H17N3O2 — CID 135517023

IUPAC2-[(Z)-(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]-3H-quinazolin-4-one
SMILESCC(C)N1C(=O)/C(=C\c2nc3ccccc3c(=O)[nH]2)c2ccccc21
InChIInChI=1S/C20H17N3O2/c1-12(2)23-17-10-6-4-7-13(17)15(20(23)25)11-18-21-16-9-5-3-8-14(16)19(24)22-18/h3-12H,1-2H3,(H,21,22,24)/b15-11-
InChIKeyXDTYJOWCVORNRC-PTNGSMBKSA-N
MW331.38 g/mol
LogP3.22
Rot. Bonds2

About 2-[(Z)-(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]-3H-quinazolin-4-one

2-[(Z)-(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]-3H-quinazolin-4-one (PubChem CID 135517023) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[(Z)-(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(Z)-(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]-3H-quinazolin-4-one
PubChem CID135517023
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name2-[(Z)-(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]-3H-quinazolin-4-one
SMILESCC(C)N1C(=O)/C(=C\c2nc3ccccc3c(=O)[nH]2)c2ccccc21
InChIInChI=1S/C20H17N3O2/c1-12(2)23-17-10-6-4-7-13(17)15(20(23)25)11-18-21-16-9-5-3-8-14(16)19(24)22-18/h3-12H,1-2H3,(H,21,22,24)/b15-11-
InChIKeyXDTYJOWCVORNRC-PTNGSMBKSA-N
XLogP3.22
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.22
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)-(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(Z)-(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]-3H-quinazolin-4-one (CID 135517023) is 2-[(Z)-(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(Z)-(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(Z)-(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]-3H-quinazolin-4-one is CC(C)N1C(=O)/C(=C\c2nc3ccccc3c(=O)[nH]2)c2ccccc21.
What is the InChIKey of 2-[(Z)-(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]-3H-quinazolin-4-one?
The InChIKey is XDTYJOWCVORNRC-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-12(2)23-17-10-6-4-7-13(17)15(20(23)25)11-18-21-16-9-5-3-8-14(16)19(24)22-18/h3-12H,1-2H3,(H,21,22,24)/b15-11-.
What are the key properties of 2-[(Z)-(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]-3H-quinazolin-4-one?
2-[(Z)-(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]-3H-quinazolin-4-one has a molecular weight of 331.38 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(2-oxo-1-propan-2-ylindol-3-ylidene)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135517023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).