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

C20H16IN3O2 — CID 135613379

IUPAC6-iodo-2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-methylquinazolin-4-one
SMILESCOc1ccc2[nH]cc(/C=C/c3nc4ccc(I)cc4c(=O)n3C)c2c1
InChIInChI=1S/C20H16IN3O2/c1-24-19(23-18-6-4-13(21)9-16(18)20(24)25)8-3-12-11-22-17-7-5-14(26-2)10-15(12)17/h3-11,22H,1-2H3/b8-3+
InChIKeyYOXCAWWIAAGIRC-FPYGCLRLSA-N
MW457.27 g/mol
LogP4.20
Rot. Bonds3

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

6-iodo-2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-methylquinazolin-4-one (PubChem CID 135613379) has the molecular formula C20H16IN3O2 and a molecular weight of 457.27 g/mol. Its IUPAC name is 6-iodo-2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name6-iodo-2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-methylquinazolin-4-one
PubChem CID135613379
Molecular FormulaC20H16IN3O2
Molecular Weight457.27 g/mol
Exact Mass457.03
IUPAC Name6-iodo-2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-methylquinazolin-4-one
SMILESCOc1ccc2[nH]cc(/C=C/c3nc4ccc(I)cc4c(=O)n3C)c2c1
InChIInChI=1S/C20H16IN3O2/c1-24-19(23-18-6-4-13(21)9-16(18)20(24)25)8-3-12-11-22-17-7-5-14(26-2)10-15(12)17/h3-11,22H,1-2H3/b8-3+
InChIKeyYOXCAWWIAAGIRC-FPYGCLRLSA-N
XLogP4.20
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.27
LogP ≤ 54.20
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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Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-methylquinazolin-4-one?
The IUPAC name of 6-iodo-2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-methylquinazolin-4-one (CID 135613379) is 6-iodo-2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 6-iodo-2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-methylquinazolin-4-one?
The canonical SMILES for 6-iodo-2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-methylquinazolin-4-one is COc1ccc2[nH]cc(/C=C/c3nc4ccc(I)cc4c(=O)n3C)c2c1.
What is the InChIKey of 6-iodo-2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-methylquinazolin-4-one?
The InChIKey is YOXCAWWIAAGIRC-FPYGCLRLSA-N. The full InChI is InChI=1S/C20H16IN3O2/c1-24-19(23-18-6-4-13(21)9-16(18)20(24)25)8-3-12-11-22-17-7-5-14(26-2)10-15(12)17/h3-11,22H,1-2H3/b8-3+.
What are the key properties of 6-iodo-2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-methylquinazolin-4-one?
6-iodo-2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-methylquinazolin-4-one has a molecular weight of 457.27 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 135613379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).