ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate

C17H15N5O2 — CID 166366025

IUPACethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc3[nH]cc(CC#N)c3c2)nc1
InChIInChI=1S/C17H15N5O2/c1-2-24-16(23)12-9-20-17(21-10-12)22-13-3-4-15-14(7-13)11(5-6-18)8-19-15/h3-4,7-10,19H,2,5H2,1H3,(H,20,21,22)
InChIKeyAJTRAXYDRMIJIT-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.94
Rot. Bonds5

About ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate

ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate (PubChem CID 166366025) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate
PubChem CID166366025
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Nameethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc3[nH]cc(CC#N)c3c2)nc1
InChIInChI=1S/C17H15N5O2/c1-2-24-16(23)12-9-20-17(21-10-12)22-13-3-4-15-14(7-13)11(5-6-18)8-19-15/h3-4,7-10,19H,2,5H2,1H3,(H,20,21,22)
InChIKeyAJTRAXYDRMIJIT-UHFFFAOYSA-N
XLogP2.94
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-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

N-[3-(cyanomethyl)-1H-indol-5-yl]acetamide
CID 12803112
5-[[4-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25124993
ethyl N-[[3-(cyanomethyl)-1H-indol-5-yl]methyl]carbamate
CID 131715970
3-[3-(cyanomethyl)-1H-indol-5-yl]-1,1-dimethylurea
CID 70396619
2-(5-acetyl-1H-indol-3-yl)acetonitrile
CID 119094542
[3-(cyanomethyl)-1H-indol-5-yl]thiourea
CID 12803108
5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25124990
ethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270511
2-[5-(2,6-diethylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]acetonitrile
CID 67152507
ethyl 3-(hydroxymethyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylate
CID 12043936
ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109268853
ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 118016596

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate (CID 166366025) is ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2ccc3[nH]cc(CC#N)c3c2)nc1.
What is the InChIKey of ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate?
The InChIKey is AJTRAXYDRMIJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-2-24-16(23)12-9-20-17(21-10-12)22-13-3-4-15-14(7-13)11(5-6-18)8-19-15/h3-4,7-10,19H,2,5H2,1H3,(H,20,21,22).
What are the key properties of ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate?
ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate has a molecular weight of 321.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 166366025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).