methyl 3-[[5-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrazin-2-yl]amino]benzoate

C22H20N4O3 — CID 109294208

IUPACmethyl 3-[[5-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrazin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnc(C(=O)N3c4ccccc4CC3C)cn2)c1
InChIInChI=1S/C22H20N4O3/c1-14-10-15-6-3-4-9-19(15)26(14)21(27)18-12-24-20(13-23-18)25-17-8-5-7-16(11-17)22(28)29-2/h3-9,11-14H,10H2,1-2H3,(H,24,25)
InChIKeyNPUMQEIAKLEEPS-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.60
Rot. Bonds4

About methyl 3-[[5-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrazin-2-yl]amino]benzoate

methyl 3-[[5-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrazin-2-yl]amino]benzoate (PubChem CID 109294208) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is methyl 3-[[5-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrazin-2-yl]amino]benzoate
PubChem CID109294208
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Namemethyl 3-[[5-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrazin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cnc(C(=O)N3c4ccccc4CC3C)cn2)c1
InChIInChI=1S/C22H20N4O3/c1-14-10-15-6-3-4-9-19(15)26(14)21(27)18-12-24-20(13-23-18)25-17-8-5-7-16(11-17)22(28)29-2/h3-9,11-14H,10H2,1-2H3,(H,24,25)
InChIKeyNPUMQEIAKLEEPS-UHFFFAOYSA-N
XLogP3.60
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[5-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrazin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[6-(2-methyl-2,3-dihydroindole-1-carbonyl)-3-pyridinyl]amino]benzoate
CID 109200510
[5-(4-fluoroanilino)pyrazin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109292582
[5-(methylamino)pyrazin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 107374043
methyl 4-[[5-(2-methyl-2,3-dihydroindole-1-carbonyl)-2-pyridinyl]amino]benzoate
CID 109164639
[5-(2-methoxy-5-methylanilino)pyrazin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109293821
[5-(2,5-dimethoxyanilino)pyrazin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109293910
[5-(2,5-dimethylanilino)pyrazin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109290952
methyl 4-[[6-(2-methyl-2,3-dihydroindole-1-carbonyl)pyridazin-3-yl]amino]benzoate
CID 109129977
[6-(3-chloroanilino)-3-pyridinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109163427
methyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]benzoate
CID 109010122
methyl 3-[[5-(2-methyl-2,3-dihydroindol-1-yl)pyrazine-2-carbonyl]amino]benzoate
CID 109294195
[(2S)-2-methyl-2,3-dihydroindol-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 93240954

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrazin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[5-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrazin-2-yl]amino]benzoate (CID 109294208) is methyl 3-[[5-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrazin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrazin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2cnc(C(=O)N3c4ccccc4CC3C)cn2)c1.
What is the InChIKey of methyl 3-[[5-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrazin-2-yl]amino]benzoate?
The InChIKey is NPUMQEIAKLEEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-14-10-15-6-3-4-9-19(15)26(14)21(27)18-12-24-20(13-23-18)25-17-8-5-7-16(11-17)22(28)29-2/h3-9,11-14H,10H2,1-2H3,(H,24,25).
What are the key properties of methyl 3-[[5-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrazin-2-yl]amino]benzoate?
methyl 3-[[5-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrazin-2-yl]amino]benzoate has a molecular weight of 388.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrazin-2-yl]amino]benzoate is sourced from PubChem (CID 109294208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).