methyl 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate

C18H17N3O5 — CID 2272415

IUPACmethyl 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21
InChIInChI=1S/C18H17N3O5/c1-19-16(23)13(17(24)20(2)18(19)25)8-11-9-21(10-15(22)26-3)14-7-5-4-6-12(11)14/h4-9H,10H2,1-3H3
InChIKeyIWYQSBQFNFOYQN-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.25
Rot. Bonds3

About methyl 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate

methyl 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate (PubChem CID 2272415) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is methyl 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
PubChem CID2272415
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Namemethyl 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21
InChIInChI=1S/C18H17N3O5/c1-19-16(23)13(17(24)20(2)18(19)25)8-11-9-21(10-15(22)26-3)14-7-5-4-6-12(11)14/h4-9H,10H2,1-3H3
InChIKeyIWYQSBQFNFOYQN-UHFFFAOYSA-N
XLogP1.25
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.25
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate (CID 2272415) is methyl 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate is COC(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21.
What is the InChIKey of methyl 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate?
The InChIKey is IWYQSBQFNFOYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-19-16(23)13(17(24)20(2)18(19)25)8-11-9-21(10-15(22)26-3)14-7-5-4-6-12(11)14/h4-9H,10H2,1-3H3.
What are the key properties of methyl 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate?
methyl 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate has a molecular weight of 355.35 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate is sourced from PubChem (CID 2272415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).