(2R)-2-cyano-N-methyl-3-(1-methylindol-4-yl)-3-oxopropanamide

C14H13N3O2 — CID 98353290

IUPAC(2R)-2-cyano-N-methyl-3-(1-methylindol-4-yl)-3-oxopropanamide
SMILESCNC(=O)[C@H](C#N)C(=O)c1cccc2c1ccn2C
InChIInChI=1S/C14H13N3O2/c1-16-14(19)11(8-15)13(18)10-4-3-5-12-9(10)6-7-17(12)2/h3-7,11H,1-2H3,(H,16,19)/t11-/m1/s1
InChIKeyXUNRUHXUXJOWBH-LLVKDONJSA-N
MW255.28 g/mol
LogP1.25
Rot. Bonds3

About (2R)-2-cyano-N-methyl-3-(1-methylindol-4-yl)-3-oxopropanamide

(2R)-2-cyano-N-methyl-3-(1-methylindol-4-yl)-3-oxopropanamide (PubChem CID 98353290) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is (2R)-2-cyano-N-methyl-3-(1-methylindol-4-yl)-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-2-cyano-N-methyl-3-(1-methylindol-4-yl)-3-oxopropanamide
PubChem CID98353290
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name(2R)-2-cyano-N-methyl-3-(1-methylindol-4-yl)-3-oxopropanamide
SMILESCNC(=O)[C@H](C#N)C(=O)c1cccc2c1ccn2C
InChIInChI=1S/C14H13N3O2/c1-16-14(19)11(8-15)13(18)10-4-3-5-12-9(10)6-7-17(12)2/h3-7,11H,1-2H3,(H,16,19)/t11-/m1/s1
InChIKeyXUNRUHXUXJOWBH-LLVKDONJSA-N
XLogP1.25
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.25
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

(2S)-2-(1-methylindole-4-carbonyl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile
CID 98353282
(2R)-2-cyano-N-(2-methoxyphenyl)-3-(1-methylindol-3-yl)-3-oxopropanamide
CID 98305933
(2R)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylindol-3-yl)-3-oxopropanamide
CID 98284952
1-methyl-N-(4-phenoxyphenyl)indole-4-carboxamide
CID 112523940
4-methyl-2-[(1-methylindole-4-carbonyl)amino]pentanoic acid
CID 162868036
1-methyl-N-(3-methylsulfanylphenyl)indole-4-carboxamide
CID 51053502
1-methyl-N-(1-methylimidazol-2-yl)indole-4-carboxamide
CID 134712669
1-methyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)indole-4-carboxamide
CID 45494179
N-(2,3-dichlorophenyl)-1-methylindole-4-carboxamide
CID 112524553
2-fluoroethyl 1-methylindole-4-carboxylate
CID 86768941
methyl 2-(1-methylindol-4-yl)propanoate
CID 102374940
2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 163043957

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-N-methyl-3-(1-methylindol-4-yl)-3-oxopropanamide?
The IUPAC name of (2R)-2-cyano-N-methyl-3-(1-methylindol-4-yl)-3-oxopropanamide (CID 98353290) is (2R)-2-cyano-N-methyl-3-(1-methylindol-4-yl)-3-oxopropanamide.
What is the SMILES notation for (2R)-2-cyano-N-methyl-3-(1-methylindol-4-yl)-3-oxopropanamide?
The canonical SMILES for (2R)-2-cyano-N-methyl-3-(1-methylindol-4-yl)-3-oxopropanamide is CNC(=O)[C@H](C#N)C(=O)c1cccc2c1ccn2C.
What is the InChIKey of (2R)-2-cyano-N-methyl-3-(1-methylindol-4-yl)-3-oxopropanamide?
The InChIKey is XUNRUHXUXJOWBH-LLVKDONJSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-16-14(19)11(8-15)13(18)10-4-3-5-12-9(10)6-7-17(12)2/h3-7,11H,1-2H3,(H,16,19)/t11-/m1/s1.
What are the key properties of (2R)-2-cyano-N-methyl-3-(1-methylindol-4-yl)-3-oxopropanamide?
(2R)-2-cyano-N-methyl-3-(1-methylindol-4-yl)-3-oxopropanamide has a molecular weight of 255.28 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-N-methyl-3-(1-methylindol-4-yl)-3-oxopropanamide is sourced from PubChem (CID 98353290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).