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

C19H15N3O3 — CID 136953102

IUPACmethyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(Cc3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C19H15N3O3/c1-25-19(24)12-7-8-13-14(10-12)20-17-16(13)18(23)22-15(21-17)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H2,20,21,22,23)
InChIKeyFSXVLHHLPAOARO-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.78
Rot. Bonds3

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

methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate (PubChem CID 136953102) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
PubChem CID136953102
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Namemethyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(Cc3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C19H15N3O3/c1-25-19(24)12-7-8-13-14(10-12)20-17-16(13)18(23)22-15(21-17)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H2,20,21,22,23)
InChIKeyFSXVLHHLPAOARO-UHFFFAOYSA-N
XLogP2.78
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
methyl 4-oxo-2-phenyl-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
CID 136953100
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
methyl 11-[(3-methoxyphenyl)methyl]-13-oxo-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylate
CID 136981378
methyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 130411893
methyl 2-(5-benzyl-1H-pyrazol-3-yl)-1H-indole-6-carboxylate
CID 137048066
methyl 2-benzyl-4-(pyrrolidin-3-ylmethylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 156516650
methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate
CID 145226546
methyl 2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 154769313
methyl 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 154754301
methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549207
methyl 2-benzyl-4-[ethyl(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714992

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate (CID 136953102) is methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1nc(Cc3ccccc3)[nH]c(=O)c12.
What is the InChIKey of methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is FSXVLHHLPAOARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-25-19(24)12-7-8-13-14(10-12)20-17-16(13)18(23)22-15(21-17)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H2,20,21,22,23).
What are the key properties of methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate?
methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 333.35 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 136953102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).