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

C19H14IN3O — CID 2909271

IUPAC2-[2-(1H-indol-3-yl)ethenyl]-6-iodo-3-methylquinazolin-4-one
SMILESCn1c(C=Cc2c[nH]c3ccccc23)nc2ccc(I)cc2c1=O
InChIInChI=1S/C19H14IN3O/c1-23-18(22-17-8-7-13(20)10-15(17)19(23)24)9-6-12-11-21-16-5-3-2-4-14(12)16/h2-11,21H,1H3
InChIKeyYYPPCLZNVSYIBT-UHFFFAOYSA-N
MW427.25 g/mol
LogP4.19
Rot. Bonds2

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

2-[2-(1H-indol-3-yl)ethenyl]-6-iodo-3-methylquinazolin-4-one (PubChem CID 2909271) has the molecular formula C19H14IN3O and a molecular weight of 427.25 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethenyl]-6-iodo-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethenyl]-6-iodo-3-methylquinazolin-4-one
PubChem CID2909271
Molecular FormulaC19H14IN3O
Molecular Weight427.25 g/mol
Exact Mass427.02
IUPAC Name2-[2-(1H-indol-3-yl)ethenyl]-6-iodo-3-methylquinazolin-4-one
SMILESCn1c(C=Cc2c[nH]c3ccccc23)nc2ccc(I)cc2c1=O
InChIInChI=1S/C19H14IN3O/c1-23-18(22-17-8-7-13(20)10-15(17)19(23)24)9-6-12-11-21-16-5-3-2-4-14(12)16/h2-11,21H,1H3
InChIKeyYYPPCLZNVSYIBT-UHFFFAOYSA-N
XLogP4.19
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
3-benzyl-6-iodo-2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]quinazolin-4-one
CID 3568539
6-iodo-2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 135614680
6-bromo-2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-phenylquinazolin-4-one
CID 135538321
3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one
CID 135408354
3-[2-[2-(1H-indol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 4978929
6-iodo-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
CID 6178366
3-methyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]quinazolin-4-one
CID 2880245
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodo-3-phenylquinazolin-4-one
CID 135422617
2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 135584614
3-ethyl-6-iodo-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 2965088

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)ethenyl]-6-iodo-3-methylquinazolin-4-one?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethenyl]-6-iodo-3-methylquinazolin-4-one (CID 2909271) is 2-[2-(1H-indol-3-yl)ethenyl]-6-iodo-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethenyl]-6-iodo-3-methylquinazolin-4-one?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethenyl]-6-iodo-3-methylquinazolin-4-one is Cn1c(C=Cc2c[nH]c3ccccc23)nc2ccc(I)cc2c1=O.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethenyl]-6-iodo-3-methylquinazolin-4-one?
The InChIKey is YYPPCLZNVSYIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14IN3O/c1-23-18(22-17-8-7-13(20)10-15(17)19(23)24)9-6-12-11-21-16-5-3-2-4-14(12)16/h2-11,21H,1H3.
What are the key properties of 2-[2-(1H-indol-3-yl)ethenyl]-6-iodo-3-methylquinazolin-4-one?
2-[2-(1H-indol-3-yl)ethenyl]-6-iodo-3-methylquinazolin-4-one has a molecular weight of 427.25 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)ethenyl]-6-iodo-3-methylquinazolin-4-one is sourced from PubChem (CID 2909271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).