oxetan-3-yl 4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

C17H15N3O3 — CID 175854584

IUPACoxetan-3-yl 4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
SMILESCn1cc(-c2ncncc2C(=O)OC2COC2)c2ccccc21
InChIInChI=1S/C17H15N3O3/c1-20-7-14(12-4-2-3-5-15(12)20)16-13(6-18-10-19-16)17(21)23-11-8-22-9-11/h2-7,10-11H,8-9H2,1H3
InChIKeyILWZJJAGSZFYKP-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.19
Rot. Bonds3

About oxetan-3-yl 4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

oxetan-3-yl 4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (PubChem CID 175854584) has the molecular formula C17H15N3O3 and a molecular weight of 309.32 g/mol. Its IUPAC name is oxetan-3-yl 4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameoxetan-3-yl 4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
PubChem CID175854584
Molecular FormulaC17H15N3O3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Nameoxetan-3-yl 4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
SMILESCn1cc(-c2ncncc2C(=O)OC2COC2)c2ccccc21
InChIInChI=1S/C17H15N3O3/c1-20-7-14(12-4-2-3-5-15(12)20)16-13(6-18-10-19-16)17(21)23-11-8-22-9-11/h2-7,10-11H,8-9H2,1H3
InChIKeyILWZJJAGSZFYKP-UHFFFAOYSA-N
XLogP2.19
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
The IUPAC name of oxetan-3-yl 4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (CID 175854584) is oxetan-3-yl 4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for oxetan-3-yl 4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
The canonical SMILES for oxetan-3-yl 4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is Cn1cc(-c2ncncc2C(=O)OC2COC2)c2ccccc21.
What is the InChIKey of oxetan-3-yl 4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
The InChIKey is ILWZJJAGSZFYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-20-7-14(12-4-2-3-5-15(12)20)16-13(6-18-10-19-16)17(21)23-11-8-22-9-11/h2-7,10-11H,8-9H2,1H3.
What are the key properties of oxetan-3-yl 4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
oxetan-3-yl 4-(1-methylindol-3-yl)pyrimidine-5-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 175854584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).