methyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate

C18H13N3O3 — CID 136953100

IUPACmethyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(-c3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C18H13N3O3/c1-24-18(23)11-7-8-12-13(9-11)19-16-14(12)17(22)21-15(20-16)10-5-3-2-4-6-10/h2-9H,1H3,(H2,19,20,21,22)
InChIKeyQWOUVWWIWOMZDO-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.86
Rot. Bonds2

About methyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate

methyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate (PubChem CID 136953100) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is methyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
PubChem CID136953100
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Namemethyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(-c3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C18H13N3O3/c1-24-18(23)11-7-8-12-13(9-11)19-16-14(12)17(22)21-15(20-16)10-5-3-2-4-6-10/h2-9H,1H3,(H2,19,20,21,22)
InChIKeyQWOUVWWIWOMZDO-UHFFFAOYSA-N
XLogP2.86
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
CID 136953102
methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate
CID 135476431
methyl 4-(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)benzoate
CID 137316253
methyl 4-(5-methyl-6-oxo-2-phenyl-1H-pyrimidin-4-yl)benzoate
CID 137316255
methyl 3-[3-(4-oxo-3H-quinazolin-2-yl)phenyl]benzoate
CID 168552709
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902843
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
methyl 5-oxo-6H-pyrazino[2,3-c]quinoline-8-carboxylate
CID 50942143
methyl 2-(3-fluorophenyl)-3H-benzimidazole-5-carboxylate
CID 56737080
6-acetyl-2-phenyl-3H-quinazolin-4-one
CID 137082893

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate (CID 136953100) is methyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1nc(-c3ccccc3)[nH]c(=O)c12.
What is the InChIKey of methyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is QWOUVWWIWOMZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c1-24-18(23)11-7-8-12-13(9-11)19-16-14(12)17(22)21-15(20-16)10-5-3-2-4-6-10/h2-9H,1H3,(H2,19,20,21,22).
What are the key properties of methyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate?
methyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 319.32 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 136953100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).