N-[(3S)-4,7-dichloro-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide

C12H9Cl2N3O2 — CID 9179146

IUPACN-[(3S)-4,7-dichloro-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)N(CC#N)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C12H9Cl2N3O2/c1-6(18)16-10-9-7(13)2-3-8(14)11(9)17(5-4-15)12(10)19/h2-3,10H,5H2,1H3,(H,16,18)/t10-/m0/s1
InChIKeyHSKCTASGTWPJJG-JTQLQIEISA-N
MW298.13 g/mol
LogP2.04
Rot. Bonds2

About N-[(3S)-4,7-dichloro-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide

N-[(3S)-4,7-dichloro-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide (PubChem CID 9179146) has the molecular formula C12H9Cl2N3O2 and a molecular weight of 298.13 g/mol. Its IUPAC name is N-[(3S)-4,7-dichloro-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-4,7-dichloro-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide
PubChem CID9179146
Molecular FormulaC12H9Cl2N3O2
Molecular Weight298.13 g/mol
Exact Mass297.01
IUPAC NameN-[(3S)-4,7-dichloro-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)N(CC#N)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C12H9Cl2N3O2/c1-6(18)16-10-9-7(13)2-3-8(14)11(9)17(5-4-15)12(10)19/h2-3,10H,5H2,1H3,(H,16,18)/t10-/m0/s1
InChIKeyHSKCTASGTWPJJG-JTQLQIEISA-N
XLogP2.04
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4,7-dichloro-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide?
The IUPAC name of N-[(3S)-4,7-dichloro-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide (CID 9179146) is N-[(3S)-4,7-dichloro-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-4,7-dichloro-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide?
The canonical SMILES for N-[(3S)-4,7-dichloro-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide is CC(=O)N[C@@H]1C(=O)N(CC#N)c2c(Cl)ccc(Cl)c21.
What is the InChIKey of N-[(3S)-4,7-dichloro-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide?
The InChIKey is HSKCTASGTWPJJG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H9Cl2N3O2/c1-6(18)16-10-9-7(13)2-3-8(14)11(9)17(5-4-15)12(10)19/h2-3,10H,5H2,1H3,(H,16,18)/t10-/m0/s1.
What are the key properties of N-[(3S)-4,7-dichloro-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide?
N-[(3S)-4,7-dichloro-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide has a molecular weight of 298.13 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4,7-dichloro-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide is sourced from PubChem (CID 9179146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).