ethyl 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-2,4-dioxopyrimidine-5-carboxylate

C17H17N3O5 — CID 90023223

IUPACethyl 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3c(c2)C(C)(C)C(=O)N3)c(=O)[nH]c1=O
InChIInChI=1S/C17H17N3O5/c1-4-25-14(22)10-8-20(16(24)19-13(10)21)9-5-6-12-11(7-9)17(2,3)15(23)18-12/h5-8H,4H2,1-3H3,(H,18,23)(H,19,21,24)
InChIKeyVUGBFDHHGQZJOP-UHFFFAOYSA-N
MW343.34 g/mol
LogP0.93
Rot. Bonds3

About ethyl 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-2,4-dioxopyrimidine-5-carboxylate

ethyl 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-2,4-dioxopyrimidine-5-carboxylate (PubChem CID 90023223) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is ethyl 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-2,4-dioxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
PubChem CID90023223
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Nameethyl 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3c(c2)C(C)(C)C(=O)N3)c(=O)[nH]c1=O
InChIInChI=1S/C17H17N3O5/c1-4-25-14(22)10-8-20(16(24)19-13(10)21)9-5-6-12-11(7-9)17(2,3)15(23)18-12/h5-8H,4H2,1-3H3,(H,18,23)(H,19,21,24)
InChIKeyVUGBFDHHGQZJOP-UHFFFAOYSA-N
XLogP0.93
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-2,4-dioxopyrimidine-5-carboxylate (CID 90023223) is ethyl 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-2,4-dioxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-2,4-dioxopyrimidine-5-carboxylate is CCOC(=O)c1cn(-c2ccc3c(c2)C(C)(C)C(=O)N3)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
The InChIKey is VUGBFDHHGQZJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-4-25-14(22)10-8-20(16(24)19-13(10)21)9-5-6-12-11(7-9)17(2,3)15(23)18-12/h5-8H,4H2,1-3H3,(H,18,23)(H,19,21,24).
What are the key properties of ethyl 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
ethyl 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-2,4-dioxopyrimidine-5-carboxylate has a molecular weight of 343.34 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-2,4-dioxopyrimidine-5-carboxylate is sourced from PubChem (CID 90023223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).