methyl 2-oxo-4,9-dihydro-1H-pyrimido[4,5-b]indole-3-carboxylate

C12H11N3O3 — CID 134862478

IUPACmethyl 2-oxo-4,9-dihydro-1H-pyrimido[4,5-b]indole-3-carboxylate
SMILESCOC(=O)N1Cc2c([nH]c3ccccc23)NC1=O
InChIInChI=1S/C12H11N3O3/c1-18-12(17)15-6-8-7-4-2-3-5-9(7)13-10(8)14-11(15)16/h2-5,13H,6H2,1H3,(H,14,16)
InChIKeyKZIVUJBCOOOQAR-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.28
Rot. Bonds

About methyl 2-oxo-4,9-dihydro-1H-pyrimido[4,5-b]indole-3-carboxylate

methyl 2-oxo-4,9-dihydro-1H-pyrimido[4,5-b]indole-3-carboxylate (PubChem CID 134862478) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is methyl 2-oxo-4,9-dihydro-1H-pyrimido[4,5-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-4,9-dihydro-1H-pyrimido[4,5-b]indole-3-carboxylate
PubChem CID134862478
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Namemethyl 2-oxo-4,9-dihydro-1H-pyrimido[4,5-b]indole-3-carboxylate
SMILESCOC(=O)N1Cc2c([nH]c3ccccc23)NC1=O
InChIInChI=1S/C12H11N3O3/c1-18-12(17)15-6-8-7-4-2-3-5-9(7)13-10(8)14-11(15)16/h2-5,13H,6H2,1H3,(H,14,16)
InChIKeyKZIVUJBCOOOQAR-UHFFFAOYSA-N
XLogP2.28
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 2-oxo-4,9-dihydro-1H-pyrimido[4,5-b]indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
methyl 1-(3-trimethylsilylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 23113736
methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 10776668
methyl 1-tert-butylperoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 14910882
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
methyl (2S,7S)-7-ethyl-8-oxo-3,10-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),11,13,15-tetraene-3-carboxylate
CID 25139705
methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 10084434
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
methyl (1S)-1-(3-methoxy-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 102517695
dimethyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
CID 67225475
4-(methoxyamino)-1H-quinolin-2-one
CID 91004066
methyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 90748864

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-4,9-dihydro-1H-pyrimido[4,5-b]indole-3-carboxylate?
The IUPAC name of methyl 2-oxo-4,9-dihydro-1H-pyrimido[4,5-b]indole-3-carboxylate (CID 134862478) is methyl 2-oxo-4,9-dihydro-1H-pyrimido[4,5-b]indole-3-carboxylate.
What is the SMILES notation for methyl 2-oxo-4,9-dihydro-1H-pyrimido[4,5-b]indole-3-carboxylate?
The canonical SMILES for methyl 2-oxo-4,9-dihydro-1H-pyrimido[4,5-b]indole-3-carboxylate is COC(=O)N1Cc2c([nH]c3ccccc23)NC1=O.
What is the InChIKey of methyl 2-oxo-4,9-dihydro-1H-pyrimido[4,5-b]indole-3-carboxylate?
The InChIKey is KZIVUJBCOOOQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-18-12(17)15-6-8-7-4-2-3-5-9(7)13-10(8)14-11(15)16/h2-5,13H,6H2,1H3,(H,14,16).
What are the key properties of methyl 2-oxo-4,9-dihydro-1H-pyrimido[4,5-b]indole-3-carboxylate?
methyl 2-oxo-4,9-dihydro-1H-pyrimido[4,5-b]indole-3-carboxylate has a molecular weight of 245.24 g/mol, XLogP of 2.28, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-4,9-dihydro-1H-pyrimido[4,5-b]indole-3-carboxylate is sourced from PubChem (CID 134862478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).