2-[3-[[1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid

C22H16BrN3O5 — CID 1269392

IUPAC2-[3-[[1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
SMILESCc1cc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)O)c4ccccc34)C2=O)ccc1Br
InChIInChI=1S/C22H16BrN3O5/c1-12-8-14(6-7-17(12)23)26-21(30)16(20(29)24-22(26)31)9-13-10-25(11-19(27)28)18-5-3-2-4-15(13)18/h2-10H,11H2,1H3,(H,27,28)(H,24,29,31)
InChIKeyNPQKLNZXFAOXCB-UHFFFAOYSA-N
MW482.29 g/mol
LogP3.46
Rot. Bonds4

About 2-[3-[[1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid

2-[3-[[1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid (PubChem CID 1269392) has the molecular formula C22H16BrN3O5 and a molecular weight of 482.29 g/mol. Its IUPAC name is 2-[3-[[1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
PubChem CID1269392
Molecular FormulaC22H16BrN3O5
Molecular Weight482.29 g/mol
Exact Mass481.03
IUPAC Name2-[3-[[1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
SMILESCc1cc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)O)c4ccccc34)C2=O)ccc1Br
InChIInChI=1S/C22H16BrN3O5/c1-12-8-14(6-7-17(12)23)26-21(30)16(20(29)24-22(26)31)9-13-10-25(11-19(27)28)18-5-3-2-4-15(13)18/h2-10H,11H2,1H3,(H,27,28)(H,24,29,31)
InChIKeyNPQKLNZXFAOXCB-UHFFFAOYSA-N
XLogP3.46
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.29
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 6378027
2-[3-[[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
CID 1006105
ethyl 2-[3-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3890146
methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3142401
2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 2291319
2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetic acid
CID 6512333
2-[3-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 2883553
2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 124550495
(5E)-1-(4-bromo-3-methylphenyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1366557
N-(2-methoxyethyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 2290958
(5E)-1-(4-chlorophenyl)-5-[(1-ethylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363624
methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1372308

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid (CID 1269392) is 2-[3-[[1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid is Cc1cc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)O)c4ccccc34)C2=O)ccc1Br.
What is the InChIKey of 2-[3-[[1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid?
The InChIKey is NPQKLNZXFAOXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O5/c1-12-8-14(6-7-17(12)23)26-21(30)16(20(29)24-22(26)31)9-13-10-25(11-19(27)28)18-5-3-2-4-15(13)18/h2-10H,11H2,1H3,(H,27,28)(H,24,29,31).
What are the key properties of 2-[3-[[1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid?
2-[3-[[1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid has a molecular weight of 482.29 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 1269392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).