methyl 3-bromo-2-(bromomethyl)-5-chloroindole-1-carboxylate

C11H8Br2ClNO2 — CID 1023834

IUPACmethyl 3-bromo-2-(bromomethyl)-5-chloroindole-1-carboxylate
SMILESCOC(=O)n1c(CBr)c(Br)c2cc(Cl)ccc21
InChIInChI=1S/C11H8Br2ClNO2/c1-17-11(16)15-8-3-2-6(14)4-7(8)10(13)9(15)5-12/h2-4H,5H2,1H3
InChIKeyCUAVBCVHWWBXSM-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.57
Rot. Bonds1

About methyl 3-bromo-2-(bromomethyl)-5-chloroindole-1-carboxylate

methyl 3-bromo-2-(bromomethyl)-5-chloroindole-1-carboxylate (PubChem CID 1023834) has the molecular formula C11H8Br2ClNO2 and a molecular weight of 381.45 g/mol. Its IUPAC name is methyl 3-bromo-2-(bromomethyl)-5-chloroindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-2-(bromomethyl)-5-chloroindole-1-carboxylate
PubChem CID1023834
Molecular FormulaC11H8Br2ClNO2
Molecular Weight381.45 g/mol
Exact Mass378.86
IUPAC Namemethyl 3-bromo-2-(bromomethyl)-5-chloroindole-1-carboxylate
SMILESCOC(=O)n1c(CBr)c(Br)c2cc(Cl)ccc21
InChIInChI=1S/C11H8Br2ClNO2/c1-17-11(16)15-8-3-2-6(14)4-7(8)10(13)9(15)5-12/h2-4H,5H2,1H3
InChIKeyCUAVBCVHWWBXSM-UHFFFAOYSA-N
XLogP4.57
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-(bromomethyl)-5-chloroindole-1-carboxylate?
The IUPAC name of methyl 3-bromo-2-(bromomethyl)-5-chloroindole-1-carboxylate (CID 1023834) is methyl 3-bromo-2-(bromomethyl)-5-chloroindole-1-carboxylate.
What is the SMILES notation for methyl 3-bromo-2-(bromomethyl)-5-chloroindole-1-carboxylate?
The canonical SMILES for methyl 3-bromo-2-(bromomethyl)-5-chloroindole-1-carboxylate is COC(=O)n1c(CBr)c(Br)c2cc(Cl)ccc21.
What is the InChIKey of methyl 3-bromo-2-(bromomethyl)-5-chloroindole-1-carboxylate?
The InChIKey is CUAVBCVHWWBXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2ClNO2/c1-17-11(16)15-8-3-2-6(14)4-7(8)10(13)9(15)5-12/h2-4H,5H2,1H3.
What are the key properties of methyl 3-bromo-2-(bromomethyl)-5-chloroindole-1-carboxylate?
methyl 3-bromo-2-(bromomethyl)-5-chloroindole-1-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-(bromomethyl)-5-chloroindole-1-carboxylate is sourced from PubChem (CID 1023834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).