2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one

C26H21N3O3 — CID 5291211

IUPAC2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(/C=C3\C(=O)N(C)c4ccc(C)cc43)nc3ccccc3c2=O)c1
InChIInChI=1S/C26H21N3O3/c1-16-11-12-23-20(13-16)21(25(30)28(23)2)15-24-27-22-10-5-4-9-19(22)26(31)29(24)17-7-6-8-18(14-17)32-3/h4-15H,1-3H3/b21-15-
InChIKeyMORSAIFBVJJOSW-QNGOZBTKSA-N
MW423.47 g/mol
LogP4.22
Rot. Bonds3

About 2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one

2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one (PubChem CID 5291211) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one
PubChem CID5291211
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(/C=C3\C(=O)N(C)c4ccc(C)cc43)nc3ccccc3c2=O)c1
InChIInChI=1S/C26H21N3O3/c1-16-11-12-23-20(13-16)21(25(30)28(23)2)15-24-27-22-10-5-4-9-19(22)26(31)29(24)17-7-6-8-18(14-17)32-3/h4-15H,1-3H3/b21-15-
InChIKeyMORSAIFBVJJOSW-QNGOZBTKSA-N
XLogP4.22
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one (CID 5291211) is 2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one is COc1cccc(-n2c(/C=C3\C(=O)N(C)c4ccc(C)cc43)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The InChIKey is MORSAIFBVJJOSW-QNGOZBTKSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-16-11-12-23-20(13-16)21(25(30)28(23)2)15-24-27-22-10-5-4-9-19(22)26(31)29(24)17-7-6-8-18(14-17)32-3/h4-15H,1-3H3/b21-15-.
What are the key properties of 2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one?
2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one has a molecular weight of 423.47 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(3-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 5291211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).