methyl 5-phenylpyrimido[1,6-a]indole-3-carboxylate

C19H14N2O2 — CID 11601875

IUPACmethyl 5-phenylpyrimido[1,6-a]indole-3-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccc3)c3ccccc3n2cn1
InChIInChI=1S/C19H14N2O2/c1-23-19(22)15-11-17-18(13-7-3-2-4-8-13)14-9-5-6-10-16(14)21(17)12-20-15/h2-12H,1H3
InChIKeyMQAGZUNBFSDERM-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.94
Rot. Bonds2

About methyl 5-phenylpyrimido[1,6-a]indole-3-carboxylate

methyl 5-phenylpyrimido[1,6-a]indole-3-carboxylate (PubChem CID 11601875) has the molecular formula C19H14N2O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 5-phenylpyrimido[1,6-a]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-phenylpyrimido[1,6-a]indole-3-carboxylate
PubChem CID11601875
Molecular FormulaC19H14N2O2
Molecular Weight302.33 g/mol
Exact Mass302.11
IUPAC Namemethyl 5-phenylpyrimido[1,6-a]indole-3-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccc3)c3ccccc3n2cn1
InChIInChI=1S/C19H14N2O2/c1-23-19(22)15-11-17-18(13-7-3-2-4-8-13)14-9-5-6-10-16(14)21(17)12-20-15/h2-12H,1H3
InChIKeyMQAGZUNBFSDERM-UHFFFAOYSA-N
XLogP3.94
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-phenylpyrimido[1,6-a]indole-3-carboxylate?
The IUPAC name of methyl 5-phenylpyrimido[1,6-a]indole-3-carboxylate (CID 11601875) is methyl 5-phenylpyrimido[1,6-a]indole-3-carboxylate.
What is the SMILES notation for methyl 5-phenylpyrimido[1,6-a]indole-3-carboxylate?
The canonical SMILES for methyl 5-phenylpyrimido[1,6-a]indole-3-carboxylate is COC(=O)c1cc2c(-c3ccccc3)c3ccccc3n2cn1.
What is the InChIKey of methyl 5-phenylpyrimido[1,6-a]indole-3-carboxylate?
The InChIKey is MQAGZUNBFSDERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2/c1-23-19(22)15-11-17-18(13-7-3-2-4-8-13)14-9-5-6-10-16(14)21(17)12-20-15/h2-12H,1H3.
What are the key properties of methyl 5-phenylpyrimido[1,6-a]indole-3-carboxylate?
methyl 5-phenylpyrimido[1,6-a]indole-3-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-phenylpyrimido[1,6-a]indole-3-carboxylate is sourced from PubChem (CID 11601875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).