methyl 7-bromo-5-chloro-3,3-dimethyl-2H-indole-1-carboxylate

C12H13BrClNO2 — CID 82490290

IUPACmethyl 7-bromo-5-chloro-3,3-dimethyl-2H-indole-1-carboxylate
SMILESCOC(=O)N1CC(C)(C)c2cc(Cl)cc(Br)c21
InChIInChI=1S/C12H13BrClNO2/c1-12(2)6-15(11(16)17-3)10-8(12)4-7(14)5-9(10)13/h4-5H,6H2,1-3H3
InChIKeyMEIYAMCXVSDKKI-UHFFFAOYSA-N
MW318.60 g/mol
LogP3.97
Rot. Bonds

About methyl 7-bromo-5-chloro-3,3-dimethyl-2H-indole-1-carboxylate

methyl 7-bromo-5-chloro-3,3-dimethyl-2H-indole-1-carboxylate (PubChem CID 82490290) has the molecular formula C12H13BrClNO2 and a molecular weight of 318.60 g/mol. Its IUPAC name is methyl 7-bromo-5-chloro-3,3-dimethyl-2H-indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-5-chloro-3,3-dimethyl-2H-indole-1-carboxylate
PubChem CID82490290
Molecular FormulaC12H13BrClNO2
Molecular Weight318.60 g/mol
Exact Mass316.98
IUPAC Namemethyl 7-bromo-5-chloro-3,3-dimethyl-2H-indole-1-carboxylate
SMILESCOC(=O)N1CC(C)(C)c2cc(Cl)cc(Br)c21
InChIInChI=1S/C12H13BrClNO2/c1-12(2)6-15(11(16)17-3)10-8(12)4-7(14)5-9(10)13/h4-5H,6H2,1-3H3
InChIKeyMEIYAMCXVSDKKI-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.60
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-5-chloro-3,3-dimethyl-2H-indole-1-carboxylate?
The IUPAC name of methyl 7-bromo-5-chloro-3,3-dimethyl-2H-indole-1-carboxylate (CID 82490290) is methyl 7-bromo-5-chloro-3,3-dimethyl-2H-indole-1-carboxylate.
What is the SMILES notation for methyl 7-bromo-5-chloro-3,3-dimethyl-2H-indole-1-carboxylate?
The canonical SMILES for methyl 7-bromo-5-chloro-3,3-dimethyl-2H-indole-1-carboxylate is COC(=O)N1CC(C)(C)c2cc(Cl)cc(Br)c21.
What is the InChIKey of methyl 7-bromo-5-chloro-3,3-dimethyl-2H-indole-1-carboxylate?
The InChIKey is MEIYAMCXVSDKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO2/c1-12(2)6-15(11(16)17-3)10-8(12)4-7(14)5-9(10)13/h4-5H,6H2,1-3H3.
What are the key properties of methyl 7-bromo-5-chloro-3,3-dimethyl-2H-indole-1-carboxylate?
methyl 7-bromo-5-chloro-3,3-dimethyl-2H-indole-1-carboxylate has a molecular weight of 318.60 g/mol, XLogP of 3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-5-chloro-3,3-dimethyl-2H-indole-1-carboxylate is sourced from PubChem (CID 82490290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).