tert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)indole-1-carboxylate

C17H17N3O3 — CID 122200469

IUPACtert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cnc[nH]c2=O)cc2ccccc21
InChIInChI=1S/C17H17N3O3/c1-17(2,3)23-16(22)20-13-7-5-4-6-11(13)8-14(20)12-9-18-10-19-15(12)21/h4-10H,1-3H3,(H,18,19,21)
InChIKeyHJKHFHUTGVOKBE-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.17
Rot. Bonds1

About tert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)indole-1-carboxylate

tert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)indole-1-carboxylate (PubChem CID 122200469) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is tert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)indole-1-carboxylate
PubChem CID122200469
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Nametert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cnc[nH]c2=O)cc2ccccc21
InChIInChI=1S/C17H17N3O3/c1-17(2,3)23-16(22)20-13-7-5-4-6-11(13)8-14(20)12-9-18-10-19-15(12)21/h4-10H,1-3H3,(H,18,19,21)
InChIKeyHJKHFHUTGVOKBE-UHFFFAOYSA-N
XLogP3.17
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 2-(6-acetamido-2-pyridinyl)indole-1-carboxylate
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tert-butyl 6-formyl-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylate
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tert-butyl 2-carbamoylindole-1-carboxylate
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tert-butyl 2-propan-2-ylindole-1-carboxylate
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CID 25190804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)indole-1-carboxylate (CID 122200469) is tert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cnc[nH]c2=O)cc2ccccc21.
What is the InChIKey of tert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)indole-1-carboxylate?
The InChIKey is HJKHFHUTGVOKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-17(2,3)23-16(22)20-13-7-5-4-6-11(13)8-14(20)12-9-18-10-19-15(12)21/h4-10H,1-3H3,(H,18,19,21).
What are the key properties of tert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)indole-1-carboxylate?
tert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)indole-1-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)indole-1-carboxylate is sourced from PubChem (CID 122200469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).