tert-butyl 2,3-dichloroindole-1-carboxylate

C13H13Cl2NO2 — CID 122227437

IUPACtert-butyl 2,3-dichloroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(Cl)c(Cl)c2ccccc21
InChIInChI=1S/C13H13Cl2NO2/c1-13(2,3)18-12(17)16-9-7-5-4-6-8(9)10(14)11(16)15/h4-7H,1-3H3
InChIKeyRCRJARCQQADYDK-UHFFFAOYSA-N
MW286.16 g/mol
LogP4.73
Rot. Bonds

About tert-butyl 2,3-dichloroindole-1-carboxylate

tert-butyl 2,3-dichloroindole-1-carboxylate (PubChem CID 122227437) has the molecular formula C13H13Cl2NO2 and a molecular weight of 286.16 g/mol. Its IUPAC name is tert-butyl 2,3-dichloroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3-dichloroindole-1-carboxylate
PubChem CID122227437
Molecular FormulaC13H13Cl2NO2
Molecular Weight286.16 g/mol
Exact Mass285.03
IUPAC Nametert-butyl 2,3-dichloroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(Cl)c(Cl)c2ccccc21
InChIInChI=1S/C13H13Cl2NO2/c1-13(2,3)18-12(17)16-9-7-5-4-6-8(9)10(14)11(16)15/h4-7H,1-3H3
InChIKeyRCRJARCQQADYDK-UHFFFAOYSA-N
XLogP4.73
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
CID 133054826
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
tert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate
CID 141375007
tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate
CID 87196457
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate
CID 91052802
tert-butyl 1-methyl-3-oxo-1H-furo[3,4-b]indole-4-carboxylate
CID 102142991
tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate
CID 175318804
tert-butyl 3-prop-1-en-2-yl-2-trimethylsilyloxyindole-1-carboxylate
CID 102225154
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl 2-oxo-4-phenylquinazoline-1-carboxylate
CID 84819280
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-dichloroindole-1-carboxylate?
The IUPAC name of tert-butyl 2,3-dichloroindole-1-carboxylate (CID 122227437) is tert-butyl 2,3-dichloroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2,3-dichloroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2,3-dichloroindole-1-carboxylate is CC(C)(C)OC(=O)n1c(Cl)c(Cl)c2ccccc21.
What is the InChIKey of tert-butyl 2,3-dichloroindole-1-carboxylate?
The InChIKey is RCRJARCQQADYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO2/c1-13(2,3)18-12(17)16-9-7-5-4-6-8(9)10(14)11(16)15/h4-7H,1-3H3.
What are the key properties of tert-butyl 2,3-dichloroindole-1-carboxylate?
tert-butyl 2,3-dichloroindole-1-carboxylate has a molecular weight of 286.16 g/mol, XLogP of 4.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-dichloroindole-1-carboxylate is sourced from PubChem (CID 122227437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).