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

C20H15N3O6 — CID 6050647

IUPAC2-[3-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21
InChIInChI=1S/C20H15N3O6/c24-17(25)11-22-9-12(14-5-1-2-6-16(14)22)8-15-18(26)21-20(28)23(19(15)27)10-13-4-3-7-29-13/h1-9H,10-11H2,(H,24,25)(H,21,26,28)/b15-8+
InChIKeyLMWQLIRBBJECLS-OVCLIPMQSA-N
MW393.36 g/mol
LogP1.98
Rot. Bonds5

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

2-[3-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid (PubChem CID 6050647) has the molecular formula C20H15N3O6 and a molecular weight of 393.36 g/mol. Its IUPAC name is 2-[3-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
PubChem CID6050647
Molecular FormulaC20H15N3O6
Molecular Weight393.36 g/mol
Exact Mass393.10
IUPAC Name2-[3-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21
InChIInChI=1S/C20H15N3O6/c24-17(25)11-22-9-12(14-5-1-2-6-16(14)22)8-15-18(26)21-20(28)23(19(15)27)10-13-4-3-7-29-13/h1-9H,10-11H2,(H,24,25)(H,21,26,28)/b15-8+
InChIKeyLMWQLIRBBJECLS-OVCLIPMQSA-N
XLogP1.98
TPSA121.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 2894766
2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetic acid
CID 6512333
(5Z)-1-(furan-2-ylmethyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1321921
4-[[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
CID 4563314
(5E)-1-(furan-2-ylmethyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6064855
(5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1349399
(5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1395356
1-(furan-2-ylmethyl)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3372192
N-benzyl-2-[3-[(Z)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 1265951
N-benzyl-2-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 1265950
5-[[1-[3-(2,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3578730
2-[2-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 6045118

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid (CID 6050647) is 2-[3-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid is O=C(O)Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21.
What is the InChIKey of 2-[3-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid?
The InChIKey is LMWQLIRBBJECLS-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H15N3O6/c24-17(25)11-22-9-12(14-5-1-2-6-16(14)22)8-15-18(26)21-20(28)23(19(15)27)10-13-4-3-7-29-13/h1-9H,10-11H2,(H,24,25)(H,21,26,28)/b15-8+.
What are the key properties of 2-[3-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid?
2-[3-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid has a molecular weight of 393.36 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 6050647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).