3-benzyl-6-iodo-2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]quinazolin-4-one

C26H20IN3O2 — CID 3568539

IUPAC3-benzyl-6-iodo-2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]quinazolin-4-one
SMILESCOc1ccc2[nH]cc(C=Cc3nc4ccc(I)cc4c(=O)n3Cc3ccccc3)c2c1
InChIInChI=1S/C26H20IN3O2/c1-32-20-9-11-23-21(14-20)18(15-28-23)7-12-25-29-24-10-8-19(27)13-22(24)26(31)30(25)16-17-5-3-2-4-6-17/h2-15,28H,16H2,1H3
InChIKeyXZMIRABPCNFXJA-UHFFFAOYSA-N
MW533.37 g/mol
LogP5.71
Rot. Bonds5

About 3-benzyl-6-iodo-2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]quinazolin-4-one

3-benzyl-6-iodo-2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]quinazolin-4-one (PubChem CID 3568539) has the molecular formula C26H20IN3O2 and a molecular weight of 533.37 g/mol. Its IUPAC name is 3-benzyl-6-iodo-2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-6-iodo-2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]quinazolin-4-one
PubChem CID3568539
Molecular FormulaC26H20IN3O2
Molecular Weight533.37 g/mol
Exact Mass533.06
IUPAC Name3-benzyl-6-iodo-2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]quinazolin-4-one
SMILESCOc1ccc2[nH]cc(C=Cc3nc4ccc(I)cc4c(=O)n3Cc3ccccc3)c2c1
InChIInChI=1S/C26H20IN3O2/c1-32-20-9-11-23-21(14-20)18(15-28-23)7-12-25-29-24-10-8-19(27)13-22(24)26(31)30(25)16-17-5-3-2-4-6-17/h2-15,28H,16H2,1H3
InChIKeyXZMIRABPCNFXJA-UHFFFAOYSA-N
XLogP5.71
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.37
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-2-[2-(1H-indol-3-yl)ethenyl]-6-iodoquinazolin-4-one
CID 3313252
6-iodo-2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-methylquinazolin-4-one
CID 135613379
6-iodo-2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 135614680
3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one
CID 135408354
2-[2-(1H-indol-3-yl)ethenyl]-6-iodo-3-methylquinazolin-4-one
CID 2909271
3-benzyl-2-[2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one
CID 3274004
2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 135584614
2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
CID 3767381
6-iodo-3-(3-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 3713569
3-ethyl-6-iodo-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 2965088
3-ethyl-2-[(Z)-2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one
CID 92919296
6-iodo-2-[(4-methoxyphenyl)iminomethyl]-3-phenylquinazolin-4-one
CID 46855601

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-iodo-2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-benzyl-6-iodo-2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]quinazolin-4-one (CID 3568539) is 3-benzyl-6-iodo-2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-6-iodo-2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-benzyl-6-iodo-2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]quinazolin-4-one is COc1ccc2[nH]cc(C=Cc3nc4ccc(I)cc4c(=O)n3Cc3ccccc3)c2c1.
What is the InChIKey of 3-benzyl-6-iodo-2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]quinazolin-4-one?
The InChIKey is XZMIRABPCNFXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20IN3O2/c1-32-20-9-11-23-21(14-20)18(15-28-23)7-12-25-29-24-10-8-19(27)13-22(24)26(31)30(25)16-17-5-3-2-4-6-17/h2-15,28H,16H2,1H3.
What are the key properties of 3-benzyl-6-iodo-2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]quinazolin-4-one?
3-benzyl-6-iodo-2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]quinazolin-4-one has a molecular weight of 533.37 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-iodo-2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 3568539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).