2-[[1-(cyanomethyl)-2-oxo-3H-indol-5-yl]-methylamino]acetic acid

C13H13N3O3 — CID 117099864

IUPAC2-[[1-(cyanomethyl)-2-oxo-3H-indol-5-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ccc2c(c1)CC(=O)N2CC#N
InChIInChI=1S/C13H13N3O3/c1-15(8-13(18)19)10-2-3-11-9(6-10)7-12(17)16(11)5-4-14/h2-3,6H,5,7-8H2,1H3,(H,18,19)
InChIKeyQKMUPUWPCMUNSZ-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.62
Rot. Bonds4

About 2-[[1-(cyanomethyl)-2-oxo-3H-indol-5-yl]-methylamino]acetic acid

2-[[1-(cyanomethyl)-2-oxo-3H-indol-5-yl]-methylamino]acetic acid (PubChem CID 117099864) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[[1-(cyanomethyl)-2-oxo-3H-indol-5-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(cyanomethyl)-2-oxo-3H-indol-5-yl]-methylamino]acetic acid
PubChem CID117099864
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name2-[[1-(cyanomethyl)-2-oxo-3H-indol-5-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ccc2c(c1)CC(=O)N2CC#N
InChIInChI=1S/C13H13N3O3/c1-15(8-13(18)19)10-2-3-11-9(6-10)7-12(17)16(11)5-4-14/h2-3,6H,5,7-8H2,1H3,(H,18,19)
InChIKeyQKMUPUWPCMUNSZ-UHFFFAOYSA-N
XLogP0.62
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid
CID 117099633
2-[[1-(3-cyanopropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid
CID 117099647
4-[methyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]-3-oxobutanenitrile
CID 117038331
2-[(1-but-3-enyl-2-oxo-3,4-dihydroquinolin-6-yl)-methylamino]acetic acid
CID 117099651
2-[methyl-(2-oxo-1-prop-2-enyl-3,4-dihydroquinolin-6-yl)amino]acetic acid
CID 117099630
2-[5-(1-hydroxyethyl)-2-oxo-3H-indol-1-yl]acetonitrile
CID 84758428
2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile
CID 165104212
3-[[1-(2-fluoroethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]propanoic acid
CID 117099680
3-[[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]propanoic acid
CID 117099675
3-cyano-N-methyl-N-(1-methyl-2-oxo-3H-indol-5-yl)propanamide
CID 115173643
2-[4-amino-3-(cyanomethyl)-N-methylanilino]acetic acid
CID 102624225
3-[ethyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid
CID 117099943

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyanomethyl)-2-oxo-3H-indol-5-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-(cyanomethyl)-2-oxo-3H-indol-5-yl]-methylamino]acetic acid (CID 117099864) is 2-[[1-(cyanomethyl)-2-oxo-3H-indol-5-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(cyanomethyl)-2-oxo-3H-indol-5-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-(cyanomethyl)-2-oxo-3H-indol-5-yl]-methylamino]acetic acid is CN(CC(=O)O)c1ccc2c(c1)CC(=O)N2CC#N.
What is the InChIKey of 2-[[1-(cyanomethyl)-2-oxo-3H-indol-5-yl]-methylamino]acetic acid?
The InChIKey is QKMUPUWPCMUNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-15(8-13(18)19)10-2-3-11-9(6-10)7-12(17)16(11)5-4-14/h2-3,6H,5,7-8H2,1H3,(H,18,19).
What are the key properties of 2-[[1-(cyanomethyl)-2-oxo-3H-indol-5-yl]-methylamino]acetic acid?
2-[[1-(cyanomethyl)-2-oxo-3H-indol-5-yl]-methylamino]acetic acid has a molecular weight of 259.26 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyanomethyl)-2-oxo-3H-indol-5-yl]-methylamino]acetic acid is sourced from PubChem (CID 117099864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).