tert-butyl 4-bromo-3-chloro-5,7-dimethylindole-1-carboxylate

C15H17BrClNO2 — CID 169209538

IUPACtert-butyl 4-bromo-3-chloro-5,7-dimethylindole-1-carboxylate
SMILESCc1cc(C)c2c(c(Cl)cn2C(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C15H17BrClNO2/c1-8-6-9(2)13-11(12(8)16)10(17)7-18(13)14(19)20-15(3,4)5/h6-7H,1-5H3
InChIKeySEBGLNFKFNWJQK-UHFFFAOYSA-N
MW358.66 g/mol
LogP5.46
Rot. Bonds

About tert-butyl 4-bromo-3-chloro-5,7-dimethylindole-1-carboxylate

tert-butyl 4-bromo-3-chloro-5,7-dimethylindole-1-carboxylate (PubChem CID 169209538) has the molecular formula C15H17BrClNO2 and a molecular weight of 358.66 g/mol. Its IUPAC name is tert-butyl 4-bromo-3-chloro-5,7-dimethylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-3-chloro-5,7-dimethylindole-1-carboxylate
PubChem CID169209538
Molecular FormulaC15H17BrClNO2
Molecular Weight358.66 g/mol
Exact Mass357.01
IUPAC Nametert-butyl 4-bromo-3-chloro-5,7-dimethylindole-1-carboxylate
SMILESCc1cc(C)c2c(c(Cl)cn2C(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C15H17BrClNO2/c1-8-6-9(2)13-11(12(8)16)10(17)7-18(13)14(19)20-15(3,4)5/h6-7H,1-5H3
InChIKeySEBGLNFKFNWJQK-UHFFFAOYSA-N
XLogP5.46
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.66
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate
CID 139840271
tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate
CID 169496927
tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 130133313
tert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 133054973
tert-butyl 6-bromo-5-chloroindole-1-carboxylate
CID 58508986
tert-butyl 5-bromo-4-chloropyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 71306609
tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate
CID 73013576
tert-butyl 3-bromo-4-methylpyrrole-1-carboxylate
CID 122370031
ditert-butyl 4-chloropyrrole-1,2-dicarboxylate
CID 133063086
tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate
CID 150385498
tert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate
CID 139840186
tert-butyl 5-hydroxy-4,7-dimethylindole-1-carboxylate
CID 176939664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-3-chloro-5,7-dimethylindole-1-carboxylate?
The IUPAC name of tert-butyl 4-bromo-3-chloro-5,7-dimethylindole-1-carboxylate (CID 169209538) is tert-butyl 4-bromo-3-chloro-5,7-dimethylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-3-chloro-5,7-dimethylindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-3-chloro-5,7-dimethylindole-1-carboxylate is Cc1cc(C)c2c(c(Cl)cn2C(=O)OC(C)(C)C)c1Br.
What is the InChIKey of tert-butyl 4-bromo-3-chloro-5,7-dimethylindole-1-carboxylate?
The InChIKey is SEBGLNFKFNWJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNO2/c1-8-6-9(2)13-11(12(8)16)10(17)7-18(13)14(19)20-15(3,4)5/h6-7H,1-5H3.
What are the key properties of tert-butyl 4-bromo-3-chloro-5,7-dimethylindole-1-carboxylate?
tert-butyl 4-bromo-3-chloro-5,7-dimethylindole-1-carboxylate has a molecular weight of 358.66 g/mol, XLogP of 5.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-3-chloro-5,7-dimethylindole-1-carboxylate is sourced from PubChem (CID 169209538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).