methyl N-[1-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate

C14H14N6O3 — CID 112526671

IUPACmethyl N-[1-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cn(CC(=O)n2ccc3cccc(N)c32)nn1
InChIInChI=1S/C14H14N6O3/c1-23-14(22)16-11-7-19(18-17-11)8-12(21)20-6-5-9-3-2-4-10(15)13(9)20/h2-7H,8,15H2,1H3,(H,16,22)
InChIKeyHCCCTZMUXUDUGP-UHFFFAOYSA-N
MW314.31 g/mol
LogP1.33
Rot. Bonds3

About methyl N-[1-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate

methyl N-[1-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate (PubChem CID 112526671) has the molecular formula C14H14N6O3 and a molecular weight of 314.31 g/mol. Its IUPAC name is methyl N-[1-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
PubChem CID112526671
Molecular FormulaC14H14N6O3
Molecular Weight314.31 g/mol
Exact Mass314.11
IUPAC Namemethyl N-[1-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cn(CC(=O)n2ccc3cccc(N)c32)nn1
InChIInChI=1S/C14H14N6O3/c1-23-14(22)16-11-7-19(18-17-11)8-12(21)20-6-5-9-3-2-4-10(15)13(9)20/h2-7H,8,15H2,1H3,(H,16,22)
InChIKeyHCCCTZMUXUDUGP-UHFFFAOYSA-N
XLogP1.33
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[1-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112526673
methyl N-[1-[2-(4-amino-3-methylpyrazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525149
methyl N-[1-[2-(5-aminopyrazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112524664
N-[2-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]acetamide
CID 112526659
methyl N-[1-[2-(1H-indol-7-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112526672
methyl N-[1-[2-(2-ethylanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112524017
methyl N-[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112521038
ethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525340
ethyl N-[1-[2-(6-amino-2-methylbenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112523760
ethyl N-[1-[2-(3-aminoindazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112527924
ethyl N-[1-[2-(3-amino-2-methylindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112527158
methyl N-[1-[2-[(4-methylsulfonylphenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112522309

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate?
The IUPAC name of methyl N-[1-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate (CID 112526671) is methyl N-[1-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate is COC(=O)Nc1cn(CC(=O)n2ccc3cccc(N)c32)nn1.
What is the InChIKey of methyl N-[1-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate?
The InChIKey is HCCCTZMUXUDUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O3/c1-23-14(22)16-11-7-19(18-17-11)8-12(21)20-6-5-9-3-2-4-10(15)13(9)20/h2-7H,8,15H2,1H3,(H,16,22).
What are the key properties of methyl N-[1-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate?
methyl N-[1-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate has a molecular weight of 314.31 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112526671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).