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

C12H11N3O2 — CID 9178326

IUPACN-[(3S)-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)N(CC#N)c2ccccc21
InChIInChI=1S/C12H11N3O2/c1-8(16)14-11-9-4-2-3-5-10(9)15(7-6-13)12(11)17/h2-5,11H,7H2,1H3,(H,14,16)/t11-/m0/s1
InChIKeySGNQBIJAXISZAE-NSHDSACASA-N
MW229.24 g/mol
LogP0.73
Rot. Bonds2

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

N-[(3S)-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide (PubChem CID 9178326) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is N-[(3S)-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide
PubChem CID9178326
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC NameN-[(3S)-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)N(CC#N)c2ccccc21
InChIInChI=1S/C12H11N3O2/c1-8(16)14-11-9-4-2-3-5-10(9)15(7-6-13)12(11)17/h2-5,11H,7H2,1H3,(H,14,16)/t11-/m0/s1
InChIKeySGNQBIJAXISZAE-NSHDSACASA-N
XLogP0.73
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide
CID 9178325
N-[(3R)-5-chloro-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide
CID 9178925
N-[(3S)-1-benzyl-2-oxo-3H-indol-3-yl]acetamide
CID 720059
N-[(3S)-1-(3-bromopropyl)-2-oxo-3H-indol-3-yl]acetamide
CID 9178324
N-[(3S)-2-oxo-1-(2-phenylsulfanylethyl)-3H-indol-3-yl]acetamide
CID 915465
N-[(3S)-1-[2-(2-methylphenoxy)ethyl]-2-oxo-3H-indol-3-yl]acetamide
CID 7447200
N-[(3S)-4,7-dichloro-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide
CID 9179146
N-[(3R)-1-[3-(4-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide
CID 9178364
N-[(3S)-1-[(4-butoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetamide
CID 9178339
(2-oxo-1-propyl-3H-indol-3-yl)urea
CID 150324372
(2-oxo-1-pentyl-3H-indol-3-yl)carbamic acid
CID 69107894
N-[(3S)-1-[3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropyl]-2-oxo-3H-indol-3-yl]acetamide
CID 51575263

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide (CID 9178326) is N-[(3S)-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide is CC(=O)N[C@@H]1C(=O)N(CC#N)c2ccccc21.
What is the InChIKey of N-[(3S)-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide?
The InChIKey is SGNQBIJAXISZAE-NSHDSACASA-N. The full InChI is InChI=1S/C12H11N3O2/c1-8(16)14-11-9-4-2-3-5-10(9)15(7-6-13)12(11)17/h2-5,11H,7H2,1H3,(H,14,16)/t11-/m0/s1.
What are the key properties of N-[(3S)-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide?
N-[(3S)-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide has a molecular weight of 229.24 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(cyanomethyl)-2-oxo-3H-indol-3-yl]acetamide is sourced from PubChem (CID 9178326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).