tert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate

C17H16ClN3O2 — CID 156694217

IUPACtert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccnc(Cl)n2)c2ccccc21
InChIInChI=1S/C17H16ClN3O2/c1-17(2,3)23-16(22)21-10-12(11-6-4-5-7-14(11)21)13-8-9-19-15(18)20-13/h4-10H,1-3H3
InChIKeyPIAHWIYVABGQLJ-UHFFFAOYSA-N
MW329.79 g/mol
LogP4.53
Rot. Bonds1

About tert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate

tert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate (PubChem CID 156694217) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is tert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate
PubChem CID156694217
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Nametert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccnc(Cl)n2)c2ccccc21
InChIInChI=1S/C17H16ClN3O2/c1-17(2,3)23-16(22)21-10-12(11-6-4-5-7-14(11)21)13-8-9-19-15(18)20-13/h4-10H,1-3H3
InChIKeyPIAHWIYVABGQLJ-UHFFFAOYSA-N
XLogP4.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate
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CID 163971727
tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate
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3-(2-chloropyrimidin-4-yl)-5-fluoroindole-1-carboxylic acid
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tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
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tert-butyl 3-acetylindole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate (CID 156694217) is tert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccnc(Cl)n2)c2ccccc21.
What is the InChIKey of tert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate?
The InChIKey is PIAHWIYVABGQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-17(2,3)23-16(22)21-10-12(11-6-4-5-7-14(11)21)13-8-9-19-15(18)20-13/h4-10H,1-3H3.
What are the key properties of tert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate?
tert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate has a molecular weight of 329.79 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate is sourced from PubChem (CID 156694217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).