2-[2-(1H-indol-3-yl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]-1-methylquinazolin-1-ium-4-one

C39H30N3O2+ — CID 123487877

IUPAC2-[2-(1H-indol-3-yl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]-1-methylquinazolin-1-ium-4-one
SMILESCOc1ccc2cc(C#Cc3ccc(-n4c(C=Cc5c[nH]c6ccccc56)[n+](C)c5ccccc5c4=O)c(C)c3)ccc2c1
InChIInChI=1S/C39H29N3O2/c1-26-22-27(12-13-28-14-16-30-24-32(44-3)19-17-29(30)23-28)15-20-36(26)42-38(41(2)37-11-7-5-9-34(37)39(42)43)21-18-31-25-40-35-10-6-4-8-33(31)35/h4-11,14-25H,1-3H3/p+1
InChIKeyPIFDPKWSFPHZIC-UHFFFAOYSA-O
MW572.69 g/mol
LogP7.34
Rot. Bonds4

About 2-[2-(1H-indol-3-yl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]-1-methylquinazolin-1-ium-4-one

2-[2-(1H-indol-3-yl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]-1-methylquinazolin-1-ium-4-one (PubChem CID 123487877) has the molecular formula C39H30N3O2+ and a molecular weight of 572.69 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]-1-methylquinazolin-1-ium-4-one.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]-1-methylquinazolin-1-ium-4-one
PubChem CID123487877
Molecular FormulaC39H30N3O2+
Molecular Weight572.69 g/mol
Exact Mass572.23
IUPAC Name2-[2-(1H-indol-3-yl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]-1-methylquinazolin-1-ium-4-one
SMILESCOc1ccc2cc(C#Cc3ccc(-n4c(C=Cc5c[nH]c6ccccc56)[n+](C)c5ccccc5c4=O)c(C)c3)ccc2c1
InChIInChI=1S/C39H29N3O2/c1-26-22-27(12-13-28-14-16-30-24-32(44-3)19-17-29(30)23-28)15-20-36(26)42-38(41(2)37-11-7-5-9-34(37)39(42)43)21-18-31-25-40-35-10-6-4-8-33(31)35/h4-11,14-25H,1-3H3/p+1
InChIKeyPIFDPKWSFPHZIC-UHFFFAOYSA-O
XLogP7.34
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.69
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
CID 3767381
2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 135584614
6-iodo-2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 135614680
3-(1H-indol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3122026
3-[2-methyl-4-(2-phenylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one
CID 72663279
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]quinazolin-4-one;2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]quinazolin-4-one;2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]quinazolin-4-one;2-[(E)-2-(4-hydroxy-2,3,5-trimethylphenyl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]quinazolin-4-one
CID 157362092
2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-piperidin-1-ylquinolin-1-ium iodide
CID 155540365
2-(5-methoxy-1H-indol-3-yl)benzaldehyde
CID 45485466
6-iodo-2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-methylquinazolin-4-one
CID 135613379
2-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium iodide
CID 155548597
3-benzyl-6-iodo-2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]quinazolin-4-one
CID 3568539
4-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylcinnolin-1-ium iodide
CID 54601049

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]-1-methylquinazolin-1-ium-4-one?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]-1-methylquinazolin-1-ium-4-one (CID 123487877) is 2-[2-(1H-indol-3-yl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]-1-methylquinazolin-1-ium-4-one.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]-1-methylquinazolin-1-ium-4-one?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]-1-methylquinazolin-1-ium-4-one is COc1ccc2cc(C#Cc3ccc(-n4c(C=Cc5c[nH]c6ccccc56)[n+](C)c5ccccc5c4=O)c(C)c3)ccc2c1.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]-1-methylquinazolin-1-ium-4-one?
The InChIKey is PIFDPKWSFPHZIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H29N3O2/c1-26-22-27(12-13-28-14-16-30-24-32(44-3)19-17-29(30)23-28)15-20-36(26)42-38(41(2)37-11-7-5-9-34(37)39(42)43)21-18-31-25-40-35-10-6-4-8-33(31)35/h4-11,14-25H,1-3H3/p+1.
What are the key properties of 2-[2-(1H-indol-3-yl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]-1-methylquinazolin-1-ium-4-one?
2-[2-(1H-indol-3-yl)ethenyl]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]-1-methylquinazolin-1-ium-4-one has a molecular weight of 572.69 g/mol, XLogP of 7.34, 4 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]-3-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]-2-methylphenyl]-1-methylquinazolin-1-ium-4-one is sourced from PubChem (CID 123487877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).