ethyl 5-bromo-1,3-dimethyl-2H-indole-3-carboxylate

C13H16BrNO2 — CID 156819000

IUPACethyl 5-bromo-1,3-dimethyl-2H-indole-3-carboxylate
SMILESCCOC(=O)C1(C)CN(C)c2ccc(Br)cc21
InChIInChI=1S/C13H16BrNO2/c1-4-17-12(16)13(2)8-15(3)11-6-5-9(14)7-10(11)13/h5-7H,4,8H2,1-3H3
InChIKeyKHFDXTRXCZUSCI-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.72
Rot. Bonds2

About ethyl 5-bromo-1,3-dimethyl-2H-indole-3-carboxylate

ethyl 5-bromo-1,3-dimethyl-2H-indole-3-carboxylate (PubChem CID 156819000) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is ethyl 5-bromo-1,3-dimethyl-2H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-1,3-dimethyl-2H-indole-3-carboxylate
PubChem CID156819000
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Nameethyl 5-bromo-1,3-dimethyl-2H-indole-3-carboxylate
SMILESCCOC(=O)C1(C)CN(C)c2ccc(Br)cc21
InChIInChI=1S/C13H16BrNO2/c1-4-17-12(16)13(2)8-15(3)11-6-5-9(14)7-10(11)13/h5-7H,4,8H2,1-3H3
InChIKeyKHFDXTRXCZUSCI-UHFFFAOYSA-N
XLogP2.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-1,3-dimethyl-2H-indole-3-carboxylate?
The IUPAC name of ethyl 5-bromo-1,3-dimethyl-2H-indole-3-carboxylate (CID 156819000) is ethyl 5-bromo-1,3-dimethyl-2H-indole-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-1,3-dimethyl-2H-indole-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-1,3-dimethyl-2H-indole-3-carboxylate is CCOC(=O)C1(C)CN(C)c2ccc(Br)cc21.
What is the InChIKey of ethyl 5-bromo-1,3-dimethyl-2H-indole-3-carboxylate?
The InChIKey is KHFDXTRXCZUSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-4-17-12(16)13(2)8-15(3)11-6-5-9(14)7-10(11)13/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 5-bromo-1,3-dimethyl-2H-indole-3-carboxylate?
ethyl 5-bromo-1,3-dimethyl-2H-indole-3-carboxylate has a molecular weight of 298.18 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-1,3-dimethyl-2H-indole-3-carboxylate is sourced from PubChem (CID 156819000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).