[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C25H21N5O3 — CID 2472197

IUPAC[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)c3c(-c4ccccc4)n(C)c4ccccc34)nc2n1
InChIInChI=1S/C25H21N5O3/c1-15-13-16(2)30-25(26-15)27-23(28-30)24(32)33-14-20(31)21-18-11-7-8-12-19(18)29(3)22(21)17-9-5-4-6-10-17/h4-13H,14H2,1-3H3
InChIKeyAUHCAMUBCPAPQN-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.94
Rot. Bonds5

About [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2472197) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2472197
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Name[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)c3c(-c4ccccc4)n(C)c4ccccc34)nc2n1
InChIInChI=1S/C25H21N5O3/c1-15-13-16(2)30-25(26-15)27-23(28-30)24(32)33-14-20(31)21-18-11-7-8-12-19(18)29(3)22(21)17-9-5-4-6-10-17/h4-13H,14H2,1-3H3
InChIKeyAUHCAMUBCPAPQN-UHFFFAOYSA-N
XLogP3.94
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 2401989
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2082968
trans-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 40533854
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 18226360
3-phenylprop-2-enyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 71953582
1-methyl-2-phenylindole-3-carboxylic acid
CID 8899719
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2394948
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7594722
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 2-[methyl(methylsulfonyl)amino]benzoate
CID 24615642
[2-(dibenzofuran-2-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8521511
N'-(4,6-dimethylpyrimidin-2-yl)-1-methyl-2-phenylindole-3-carbohydrazide
CID 71899303
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-acetamidopropanoate
CID 7175406

Frequently Asked Questions

What is the IUPAC name of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2472197) is [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)c3c(-c4ccccc4)n(C)c4ccccc34)nc2n1.
What is the InChIKey of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is AUHCAMUBCPAPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-15-13-16(2)30-25(26-15)27-23(28-30)24(32)33-14-20(31)21-18-11-7-8-12-19(18)29(3)22(21)17-9-5-4-6-10-17/h4-13H,14H2,1-3H3.
What are the key properties of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 439.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2472197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).