methyl 5,8-dibromo-7-methoxypyrimido[1,6-a]indole-3-carboxylate

C14H10Br2N2O3 — CID 102243097

IUPACmethyl 5,8-dibromo-7-methoxypyrimido[1,6-a]indole-3-carboxylate
SMILESCOC(=O)c1cc2c(Br)c3cc(OC)c(Br)cc3n2cn1
InChIInChI=1S/C14H10Br2N2O3/c1-20-12-3-7-10(4-8(12)15)18-6-17-9(14(19)21-2)5-11(18)13(7)16/h3-6H,1-2H3
InChIKeyWCHPNCVJOUQXPV-UHFFFAOYSA-N
MW414.05 g/mol
LogP3.81
Rot. Bonds2

About methyl 5,8-dibromo-7-methoxypyrimido[1,6-a]indole-3-carboxylate

methyl 5,8-dibromo-7-methoxypyrimido[1,6-a]indole-3-carboxylate (PubChem CID 102243097) has the molecular formula C14H10Br2N2O3 and a molecular weight of 414.05 g/mol. Its IUPAC name is methyl 5,8-dibromo-7-methoxypyrimido[1,6-a]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,8-dibromo-7-methoxypyrimido[1,6-a]indole-3-carboxylate
PubChem CID102243097
Molecular FormulaC14H10Br2N2O3
Molecular Weight414.05 g/mol
Exact Mass411.91
IUPAC Namemethyl 5,8-dibromo-7-methoxypyrimido[1,6-a]indole-3-carboxylate
SMILESCOC(=O)c1cc2c(Br)c3cc(OC)c(Br)cc3n2cn1
InChIInChI=1S/C14H10Br2N2O3/c1-20-12-3-7-10(4-8(12)15)18-6-17-9(14(19)21-2)5-11(18)13(7)16/h3-6H,1-2H3
InChIKeyWCHPNCVJOUQXPV-UHFFFAOYSA-N
XLogP3.81
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.05
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5,8-dibromo-7-methoxypyrimido[1,6-a]indole-3-carboxylate?
The IUPAC name of methyl 5,8-dibromo-7-methoxypyrimido[1,6-a]indole-3-carboxylate (CID 102243097) is methyl 5,8-dibromo-7-methoxypyrimido[1,6-a]indole-3-carboxylate.
What is the SMILES notation for methyl 5,8-dibromo-7-methoxypyrimido[1,6-a]indole-3-carboxylate?
The canonical SMILES for methyl 5,8-dibromo-7-methoxypyrimido[1,6-a]indole-3-carboxylate is COC(=O)c1cc2c(Br)c3cc(OC)c(Br)cc3n2cn1.
What is the InChIKey of methyl 5,8-dibromo-7-methoxypyrimido[1,6-a]indole-3-carboxylate?
The InChIKey is WCHPNCVJOUQXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2N2O3/c1-20-12-3-7-10(4-8(12)15)18-6-17-9(14(19)21-2)5-11(18)13(7)16/h3-6H,1-2H3.
What are the key properties of methyl 5,8-dibromo-7-methoxypyrimido[1,6-a]indole-3-carboxylate?
methyl 5,8-dibromo-7-methoxypyrimido[1,6-a]indole-3-carboxylate has a molecular weight of 414.05 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,8-dibromo-7-methoxypyrimido[1,6-a]indole-3-carboxylate is sourced from PubChem (CID 102243097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).