2-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]indol-1-yl]acetic acid

C19H14N4O4 — CID 3438652

IUPAC2-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c2ccccc21
InChIInChI=1S/C19H14N4O4/c24-17(25)11-22-10-12(13-5-2-4-8-16(13)22)9-20-23-18(26)14-6-1-3-7-15(14)21-19(23)27/h1-10H,11H2,(H,21,27)(H,24,25)
InChIKeyUKNCNLTXRHZWLJ-UHFFFAOYSA-N
MW362.35 g/mol
LogP1.61
Rot. Bonds4

About 2-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]indol-1-yl]acetic acid

2-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]indol-1-yl]acetic acid (PubChem CID 3438652) has the molecular formula C19H14N4O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is 2-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]indol-1-yl]acetic acid
PubChem CID3438652
Molecular FormulaC19H14N4O4
Molecular Weight362.35 g/mol
Exact Mass362.10
IUPAC Name2-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c2ccccc21
InChIInChI=1S/C19H14N4O4/c24-17(25)11-22-10-12(13-5-2-4-8-16(13)22)9-20-23-18(26)14-6-1-3-7-15(14)21-19(23)27/h1-10H,11H2,(H,21,27)(H,24,25)
InChIKeyUKNCNLTXRHZWLJ-UHFFFAOYSA-N
XLogP1.61
TPSA109.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(1-benzylindol-3-yl)methylideneamino]-1H-quinazoline-2,4-dione
CID 4023231
3-[(1-ethylindol-3-yl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3992517
3-[(E)-(1-benzylindol-3-yl)methylideneamino]-8-bromo-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 6880783
2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetic acid
CID 4026684
2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetamide
CID 126299930
propan-2-yl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]acetate
CID 126305197
2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid
CID 3914786
3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135613701
N-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 4212891
2-[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]indol-1-yl]acetamide
CID 126326941
3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 136865838
3-[(4-hydroxy-3-iodophenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3970196

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]indol-1-yl]acetic acid (CID 3438652) is 2-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]indol-1-yl]acetic acid is O=C(O)Cn1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c2ccccc21.
What is the InChIKey of 2-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]indol-1-yl]acetic acid?
The InChIKey is UKNCNLTXRHZWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4/c24-17(25)11-22-10-12(13-5-2-4-8-16(13)22)9-20-23-18(26)14-6-1-3-7-15(14)21-19(23)27/h1-10H,11H2,(H,21,27)(H,24,25).
What are the key properties of 2-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]indol-1-yl]acetic acid?
2-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]indol-1-yl]acetic acid has a molecular weight of 362.35 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]indol-1-yl]acetic acid is sourced from PubChem (CID 3438652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).