3-benzyl-2-[2-(1H-indol-3-yl)ethenyl]-6-iodoquinazolin-4-one

C25H18IN3O — CID 3313252

IUPAC3-benzyl-2-[2-(1H-indol-3-yl)ethenyl]-6-iodoquinazolin-4-one
SMILESO=c1c2cc(I)ccc2nc(C=Cc2c[nH]c3ccccc23)n1Cc1ccccc1
InChIInChI=1S/C25H18IN3O/c26-19-11-12-23-21(14-19)25(30)29(16-17-6-2-1-3-7-17)24(28-23)13-10-18-15-27-22-9-5-4-8-20(18)22/h1-15,27H,16H2
InChIKeyDHRZXAJBXKIDOJ-UHFFFAOYSA-N
MW503.34 g/mol
LogP5.70
Rot. Bonds4

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

3-benzyl-2-[2-(1H-indol-3-yl)ethenyl]-6-iodoquinazolin-4-one (PubChem CID 3313252) has the molecular formula C25H18IN3O and a molecular weight of 503.34 g/mol. Its IUPAC name is 3-benzyl-2-[2-(1H-indol-3-yl)ethenyl]-6-iodoquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[2-(1H-indol-3-yl)ethenyl]-6-iodoquinazolin-4-one
PubChem CID3313252
Molecular FormulaC25H18IN3O
Molecular Weight503.34 g/mol
Exact Mass503.05
IUPAC Name3-benzyl-2-[2-(1H-indol-3-yl)ethenyl]-6-iodoquinazolin-4-one
SMILESO=c1c2cc(I)ccc2nc(C=Cc2c[nH]c3ccccc23)n1Cc1ccccc1
InChIInChI=1S/C25H18IN3O/c26-19-11-12-23-21(14-19)25(30)29(16-17-6-2-1-3-7-17)24(28-23)13-10-18-15-27-22-9-5-4-8-20(18)22/h1-15,27H,16H2
InChIKeyDHRZXAJBXKIDOJ-UHFFFAOYSA-N
XLogP5.70
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.34
LogP ≤ 55.70
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-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one
CID 135408354
3-benzyl-6-iodo-2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]quinazolin-4-one
CID 3568539
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
6-bromo-2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-phenylquinazolin-4-one
CID 135538321
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-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
3-benzyl-2-[(E)-2-pyridin-4-ylethenyl]quinazolin-4-one
CID 53245550
3-[2-[2-(1H-indol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 4978929
3-benzyl-6-iodo-2-[(E)-2-oxo-4-phenylbut-3-enyl]sulfanylquinazolin-4-one
CID 5471980

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[2-(1H-indol-3-yl)ethenyl]-6-iodoquinazolin-4-one?
The IUPAC name of 3-benzyl-2-[2-(1H-indol-3-yl)ethenyl]-6-iodoquinazolin-4-one (CID 3313252) is 3-benzyl-2-[2-(1H-indol-3-yl)ethenyl]-6-iodoquinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[2-(1H-indol-3-yl)ethenyl]-6-iodoquinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[2-(1H-indol-3-yl)ethenyl]-6-iodoquinazolin-4-one is O=c1c2cc(I)ccc2nc(C=Cc2c[nH]c3ccccc23)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[2-(1H-indol-3-yl)ethenyl]-6-iodoquinazolin-4-one?
The InChIKey is DHRZXAJBXKIDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18IN3O/c26-19-11-12-23-21(14-19)25(30)29(16-17-6-2-1-3-7-17)24(28-23)13-10-18-15-27-22-9-5-4-8-20(18)22/h1-15,27H,16H2.
What are the key properties of 3-benzyl-2-[2-(1H-indol-3-yl)ethenyl]-6-iodoquinazolin-4-one?
3-benzyl-2-[2-(1H-indol-3-yl)ethenyl]-6-iodoquinazolin-4-one has a molecular weight of 503.34 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[2-(1H-indol-3-yl)ethenyl]-6-iodoquinazolin-4-one is sourced from PubChem (CID 3313252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).