2-[[5-chloro-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-(cyanomethyl)amino]acetonitrile

C13H12ClN5O — CID 79349440

IUPAC2-[[5-chloro-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-(cyanomethyl)amino]acetonitrile
SMILESCNC1C(=O)Nc2cc(N(CC#N)CC#N)c(Cl)cc21
InChIInChI=1S/C13H12ClN5O/c1-17-12-8-6-9(14)11(7-10(8)18-13(12)20)19(4-2-15)5-3-16/h6-7,12,17H,4-5H2,1H3,(H,18,20)
InChIKeyXWQOFSRNXACDTK-UHFFFAOYSA-N
MW289.73 g/mol
LogP1.41
Rot. Bonds4

About 2-[[5-chloro-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-(cyanomethyl)amino]acetonitrile

2-[[5-chloro-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-(cyanomethyl)amino]acetonitrile (PubChem CID 79349440) has the molecular formula C13H12ClN5O and a molecular weight of 289.73 g/mol. Its IUPAC name is 2-[[5-chloro-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[[5-chloro-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-(cyanomethyl)amino]acetonitrile
PubChem CID79349440
Molecular FormulaC13H12ClN5O
Molecular Weight289.73 g/mol
Exact Mass289.07
IUPAC Name2-[[5-chloro-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-(cyanomethyl)amino]acetonitrile
SMILESCNC1C(=O)Nc2cc(N(CC#N)CC#N)c(Cl)cc21
InChIInChI=1S/C13H12ClN5O/c1-17-12-8-6-9(14)11(7-10(8)18-13(12)20)19(4-2-15)5-3-16/h6-7,12,17H,4-5H2,1H3,(H,18,20)
InChIKeyXWQOFSRNXACDTK-UHFFFAOYSA-N
XLogP1.41
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[[5-chloro-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-(cyanomethyl)amino]acetonitrile (CID 79349440) is 2-[[5-chloro-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[[5-chloro-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[[5-chloro-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-(cyanomethyl)amino]acetonitrile is CNC1C(=O)Nc2cc(N(CC#N)CC#N)c(Cl)cc21.
What is the InChIKey of 2-[[5-chloro-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-(cyanomethyl)amino]acetonitrile?
The InChIKey is XWQOFSRNXACDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O/c1-17-12-8-6-9(14)11(7-10(8)18-13(12)20)19(4-2-15)5-3-16/h6-7,12,17H,4-5H2,1H3,(H,18,20).
What are the key properties of 2-[[5-chloro-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-(cyanomethyl)amino]acetonitrile?
2-[[5-chloro-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-(cyanomethyl)amino]acetonitrile has a molecular weight of 289.73 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 79349440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).