(2S)-2-cyano-N-(2-fluorophenyl)-3-(1-methylindol-2-yl)-3-oxopropanamide

C19H14FN3O2 — CID 98460700

IUPAC(2S)-2-cyano-N-(2-fluorophenyl)-3-(1-methylindol-2-yl)-3-oxopropanamide
SMILESCn1c(C(=O)[C@H](C#N)C(=O)Nc2ccccc2F)cc2ccccc21
InChIInChI=1S/C19H14FN3O2/c1-23-16-9-5-2-6-12(16)10-17(23)18(24)13(11-21)19(25)22-15-8-4-3-7-14(15)20/h2-10,13H,1H3,(H,22,25)/t13-/m0/s1
InChIKeyBHSGNNAZBWJPPA-ZDUSSCGKSA-N
MW335.34 g/mol
LogP3.28
Rot. Bonds4

About (2S)-2-cyano-N-(2-fluorophenyl)-3-(1-methylindol-2-yl)-3-oxopropanamide

(2S)-2-cyano-N-(2-fluorophenyl)-3-(1-methylindol-2-yl)-3-oxopropanamide (PubChem CID 98460700) has the molecular formula C19H14FN3O2 and a molecular weight of 335.34 g/mol. Its IUPAC name is (2S)-2-cyano-N-(2-fluorophenyl)-3-(1-methylindol-2-yl)-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-2-cyano-N-(2-fluorophenyl)-3-(1-methylindol-2-yl)-3-oxopropanamide
PubChem CID98460700
Molecular FormulaC19H14FN3O2
Molecular Weight335.34 g/mol
Exact Mass335.11
IUPAC Name(2S)-2-cyano-N-(2-fluorophenyl)-3-(1-methylindol-2-yl)-3-oxopropanamide
SMILESCn1c(C(=O)[C@H](C#N)C(=O)Nc2ccccc2F)cc2ccccc21
InChIInChI=1S/C19H14FN3O2/c1-23-16-9-5-2-6-12(16)10-17(23)18(24)13(11-21)19(25)22-15-8-4-3-7-14(15)20/h2-10,13H,1H3,(H,22,25)/t13-/m0/s1
InChIKeyBHSGNNAZBWJPPA-ZDUSSCGKSA-N
XLogP3.28
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R,5R)-2-cyano-N-(2-fluorophenyl)-5-(4-fluorophenyl)-3-oxohexanamide
CID 98460702
2-cyano-N-(2-fluorophenyl)-2-(5-fluoro-2-pyridinyl)acetamide
CID 86781330
2-amino-N-(2-fluorophenyl)propanamide
CID 24707617
(2R)-2-cyano-N-(2-methoxyphenyl)-3-(1-methylindol-3-yl)-3-oxopropanamide
CID 98305933
2-amino-N-(2-fluorophenyl)propanamide;hydrochloride
CID 75973817
N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide
CID 140510216
2-cyano-N-naphthalen-1-yl-3-oxo-3-(1-prop-2-enylpyrrol-2-yl)propanamide
CID 154754478
2-cyano-N-(2,4-difluorophenyl)propanamide
CID 55208250
N-(2-fluorophenyl)-2-phenylbutanamide
CID 3897268
(2R)-N-(2-fluorophenyl)-2-phenylbutanamide
CID 7313846
2-cyano-N-(2-ethoxyphenyl)-6-(2-fluorophenoxy)-3-oxohexanamide
CID 60554363
(2R)-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)propanamide
CID 33228420

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-N-(2-fluorophenyl)-3-(1-methylindol-2-yl)-3-oxopropanamide?
The IUPAC name of (2S)-2-cyano-N-(2-fluorophenyl)-3-(1-methylindol-2-yl)-3-oxopropanamide (CID 98460700) is (2S)-2-cyano-N-(2-fluorophenyl)-3-(1-methylindol-2-yl)-3-oxopropanamide.
What is the SMILES notation for (2S)-2-cyano-N-(2-fluorophenyl)-3-(1-methylindol-2-yl)-3-oxopropanamide?
The canonical SMILES for (2S)-2-cyano-N-(2-fluorophenyl)-3-(1-methylindol-2-yl)-3-oxopropanamide is Cn1c(C(=O)[C@H](C#N)C(=O)Nc2ccccc2F)cc2ccccc21.
What is the InChIKey of (2S)-2-cyano-N-(2-fluorophenyl)-3-(1-methylindol-2-yl)-3-oxopropanamide?
The InChIKey is BHSGNNAZBWJPPA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H14FN3O2/c1-23-16-9-5-2-6-12(16)10-17(23)18(24)13(11-21)19(25)22-15-8-4-3-7-14(15)20/h2-10,13H,1H3,(H,22,25)/t13-/m0/s1.
What are the key properties of (2S)-2-cyano-N-(2-fluorophenyl)-3-(1-methylindol-2-yl)-3-oxopropanamide?
(2S)-2-cyano-N-(2-fluorophenyl)-3-(1-methylindol-2-yl)-3-oxopropanamide has a molecular weight of 335.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-N-(2-fluorophenyl)-3-(1-methylindol-2-yl)-3-oxopropanamide is sourced from PubChem (CID 98460700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).