tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate

C17H15Cl2N3O2 — CID 171839816

IUPACtert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(-c3nc(Cl)ncc3Cl)cccc21
InChIInChI=1S/C17H15Cl2N3O2/c1-17(2,3)24-16(23)22-8-7-10-11(5-4-6-13(10)22)14-12(18)9-20-15(19)21-14/h4-9H,1-3H3
InChIKeyYWINYPUPADURMM-UHFFFAOYSA-N
MW364.23 g/mol
LogP5.19
Rot. Bonds1

About tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate

tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate (PubChem CID 171839816) has the molecular formula C17H15Cl2N3O2 and a molecular weight of 364.23 g/mol. Its IUPAC name is tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate
PubChem CID171839816
Molecular FormulaC17H15Cl2N3O2
Molecular Weight364.23 g/mol
Exact Mass363.05
IUPAC Nametert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(-c3nc(Cl)ncc3Cl)cccc21
InChIInChI=1S/C17H15Cl2N3O2/c1-17(2,3)24-16(23)22-8-7-10-11(5-4-6-13(10)22)14-12(18)9-20-15(19)21-14/h4-9H,1-3H3
InChIKeyYWINYPUPADURMM-UHFFFAOYSA-N
XLogP5.19
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.23
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(2,5-dichloropyrimidin-4-yl)pyrazole-1-carboxylate
CID 170699324
tert-butyl 4-isocyanoindole-1-carboxylate
CID 58559213
tert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate
CID 156694217
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl 4-(1-aminoethenyl)indole-1-carboxylate
CID 89045891
tert-butyl 4-propylindole-1-carboxylate
CID 70451339
tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate
CID 170222267
tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 91663887
tert-butyl 2-chloropurine-9-carboxylate
CID 150359952
tert-butyl 4-(difluoromethoxy)indole-1-carboxylate
CID 133063423
tert-butyl 4-[3-(2,5-dichloropyrimidin-4-yl)pyrazolo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate
CID 171661473
tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86689827

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate (CID 171839816) is tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2c(-c3nc(Cl)ncc3Cl)cccc21.
What is the InChIKey of tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate?
The InChIKey is YWINYPUPADURMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2/c1-17(2,3)24-16(23)22-8-7-10-11(5-4-6-13(10)22)14-12(18)9-20-15(19)21-14/h4-9H,1-3H3.
What are the key properties of tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate?
tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate has a molecular weight of 364.23 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate is sourced from PubChem (CID 171839816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).