methyl 1-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]indole-3-carboxylate

C21H19N5O3 — CID 30886669

IUPACmethyl 1-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2ccc(Cn3cncn3)cc2)c2ccccc12
InChIInChI=1S/C21H19N5O3/c1-29-21(28)18-11-25(19-5-3-2-4-17(18)19)12-20(27)24-16-8-6-15(7-9-16)10-26-14-22-13-23-26/h2-9,11,13-14H,10,12H2,1H3,(H,24,27)
InChIKeyXRNXCNHLSXEMJC-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.71
Rot. Bonds6

About methyl 1-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]indole-3-carboxylate

methyl 1-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]indole-3-carboxylate (PubChem CID 30886669) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is methyl 1-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]indole-3-carboxylate
PubChem CID30886669
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Namemethyl 1-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2ccc(Cn3cncn3)cc2)c2ccccc12
InChIInChI=1S/C21H19N5O3/c1-29-21(28)18-11-25(19-5-3-2-4-17(18)19)12-20(27)24-16-8-6-15(7-9-16)10-26-14-22-13-23-26/h2-9,11,13-14H,10,12H2,1H3,(H,24,27)
InChIKeyXRNXCNHLSXEMJC-UHFFFAOYSA-N
XLogP2.71
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]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-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate
CID 30804609
methyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate
CID 46553530
methyl 1-[2-[4-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]indole-3-carboxylate
CID 46553810
2-(3-acetylindol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 1088565
3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid
CID 62229939
2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
methyl 1-[2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)amino]-2-oxoethyl]indole-3-carboxylate
CID 31520474
methyl 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]indole-3-carboxylate
CID 34232696
methyl 1-[2-oxo-2-[3-[(2-oxopyrrolidin-1-yl)methyl]anilino]ethyl]indole-3-carboxylate
CID 30875257
2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 30873268
6-(4-oxoquinazolin-3-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]hexanamide
CID 45494949

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]indole-3-carboxylate (CID 30886669) is methyl 1-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]indole-3-carboxylate is COC(=O)c1cn(CC(=O)Nc2ccc(Cn3cncn3)cc2)c2ccccc12.
What is the InChIKey of methyl 1-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]indole-3-carboxylate?
The InChIKey is XRNXCNHLSXEMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-29-21(28)18-11-25(19-5-3-2-4-17(18)19)12-20(27)24-16-8-6-15(7-9-16)10-26-14-22-13-23-26/h2-9,11,13-14H,10,12H2,1H3,(H,24,27).
What are the key properties of methyl 1-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]indole-3-carboxylate?
methyl 1-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]indole-3-carboxylate has a molecular weight of 389.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]indole-3-carboxylate is sourced from PubChem (CID 30886669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).