methyl 5-pyridin-2-ylpyrimido[1,6-a]indole-3-carboxylate

C18H13N3O2 — CID 11695163

IUPACmethyl 5-pyridin-2-ylpyrimido[1,6-a]indole-3-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccn3)c3ccccc3n2cn1
InChIInChI=1S/C18H13N3O2/c1-23-18(22)14-10-16-17(13-7-4-5-9-19-13)12-6-2-3-8-15(12)21(16)11-20-14/h2-11H,1H3
InChIKeyXMQOUBCOWWICSB-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.34
Rot. Bonds2

About methyl 5-pyridin-2-ylpyrimido[1,6-a]indole-3-carboxylate

methyl 5-pyridin-2-ylpyrimido[1,6-a]indole-3-carboxylate (PubChem CID 11695163) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl 5-pyridin-2-ylpyrimido[1,6-a]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-pyridin-2-ylpyrimido[1,6-a]indole-3-carboxylate
PubChem CID11695163
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Namemethyl 5-pyridin-2-ylpyrimido[1,6-a]indole-3-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccn3)c3ccccc3n2cn1
InChIInChI=1S/C18H13N3O2/c1-23-18(22)14-10-16-17(13-7-4-5-9-19-13)12-6-2-3-8-15(12)21(16)11-20-14/h2-11H,1H3
InChIKeyXMQOUBCOWWICSB-UHFFFAOYSA-N
XLogP3.34
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-pyridin-2-ylpyrimido[1,6-a]indole-3-carboxylate?
The IUPAC name of methyl 5-pyridin-2-ylpyrimido[1,6-a]indole-3-carboxylate (CID 11695163) is methyl 5-pyridin-2-ylpyrimido[1,6-a]indole-3-carboxylate.
What is the SMILES notation for methyl 5-pyridin-2-ylpyrimido[1,6-a]indole-3-carboxylate?
The canonical SMILES for methyl 5-pyridin-2-ylpyrimido[1,6-a]indole-3-carboxylate is COC(=O)c1cc2c(-c3ccccn3)c3ccccc3n2cn1.
What is the InChIKey of methyl 5-pyridin-2-ylpyrimido[1,6-a]indole-3-carboxylate?
The InChIKey is XMQOUBCOWWICSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-23-18(22)14-10-16-17(13-7-4-5-9-19-13)12-6-2-3-8-15(12)21(16)11-20-14/h2-11H,1H3.
What are the key properties of methyl 5-pyridin-2-ylpyrimido[1,6-a]indole-3-carboxylate?
methyl 5-pyridin-2-ylpyrimido[1,6-a]indole-3-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-pyridin-2-ylpyrimido[1,6-a]indole-3-carboxylate is sourced from PubChem (CID 11695163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).