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

C27H23N3O2 — CID 6223414

IUPAC2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(2-phenylethyl)quinazolin-4-one
SMILESCc1ccc2c(c1)/C(=C/c1nc3ccccc3c(=O)n1CCc1ccccc1)C(=O)N2C
InChIInChI=1S/C27H23N3O2/c1-18-12-13-24-21(16-18)22(26(31)29(24)2)17-25-28-23-11-7-6-10-20(23)27(32)30(25)15-14-19-8-4-3-5-9-19/h3-13,16-17H,14-15H2,1-2H3/b22-17-
InChIKeyNEYBUSFHILZZRG-XLNRJJMWSA-N
MW421.50 g/mol
LogP4.46
Rot. Bonds4

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

2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(2-phenylethyl)quinazolin-4-one (PubChem CID 6223414) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(2-phenylethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(2-phenylethyl)quinazolin-4-one
PubChem CID6223414
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(2-phenylethyl)quinazolin-4-one
SMILESCc1ccc2c(c1)/C(=C/c1nc3ccccc3c(=O)n1CCc1ccccc1)C(=O)N2C
InChIInChI=1S/C27H23N3O2/c1-18-12-13-24-21(16-18)22(26(31)29(24)2)17-25-28-23-11-7-6-10-20(23)27(32)30(25)15-14-19-8-4-3-5-9-19/h3-13,16-17H,14-15H2,1-2H3/b22-17-
InChIKeyNEYBUSFHILZZRG-XLNRJJMWSA-N
XLogP4.46
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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-(2-phenylethyl)quinazolin-4-one?
The IUPAC name of 2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(2-phenylethyl)quinazolin-4-one (CID 6223414) is 2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(2-phenylethyl)quinazolin-4-one.
What is the SMILES notation for 2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(2-phenylethyl)quinazolin-4-one?
The canonical SMILES for 2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(2-phenylethyl)quinazolin-4-one is Cc1ccc2c(c1)/C(=C/c1nc3ccccc3c(=O)n1CCc1ccccc1)C(=O)N2C.
What is the InChIKey of 2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(2-phenylethyl)quinazolin-4-one?
The InChIKey is NEYBUSFHILZZRG-XLNRJJMWSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-18-12-13-24-21(16-18)22(26(31)29(24)2)17-25-28-23-11-7-6-10-20(23)27(32)30(25)15-14-19-8-4-3-5-9-19/h3-13,16-17H,14-15H2,1-2H3/b22-17-.
What are the key properties of 2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(2-phenylethyl)quinazolin-4-one?
2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(2-phenylethyl)quinazolin-4-one has a molecular weight of 421.50 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(1,5-dimethyl-2-oxoindol-3-ylidene)methyl]-3-(2-phenylethyl)quinazolin-4-one is sourced from PubChem (CID 6223414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).