(2R)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylindol-3-yl)-3-oxopropanamide

C21H17N3O4 — CID 98284952

IUPAC(2R)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylindol-3-yl)-3-oxopropanamide
SMILESCn1cc(C(=O)[C@@H](C#N)C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C21H17N3O4/c1-24-12-16(14-4-2-3-5-17(14)24)20(25)15(11-22)21(26)23-13-6-7-18-19(10-13)28-9-8-27-18/h2-7,10,12,15H,8-9H2,1H3,(H,23,26)/t15-/m1/s1
InChIKeyVSSOIFHLHJXFBN-OAHLLOKOSA-N
MW375.38 g/mol
LogP2.91
Rot. Bonds4

About (2R)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylindol-3-yl)-3-oxopropanamide

(2R)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylindol-3-yl)-3-oxopropanamide (PubChem CID 98284952) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is (2R)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylindol-3-yl)-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylindol-3-yl)-3-oxopropanamide
PubChem CID98284952
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name(2R)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylindol-3-yl)-3-oxopropanamide
SMILESCn1cc(C(=O)[C@@H](C#N)C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C21H17N3O4/c1-24-12-16(14-4-2-3-5-17(14)24)20(25)15(11-22)21(26)23-13-6-7-18-19(10-13)28-9-8-27-18/h2-7,10,12,15H,8-9H2,1H3,(H,23,26)/t15-/m1/s1
InChIKeyVSSOIFHLHJXFBN-OAHLLOKOSA-N
XLogP2.91
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-cyano-N-(2-methoxyphenyl)-3-(1-methylindol-3-yl)-3-oxopropanamide
CID 98305933
2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-[(1R,3R)-3-phenylcyclopentyl]propanamide
CID 126822393
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diphenylacetamide
CID 872269
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4181292
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126210558
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-phenylacetamide
CID 1076352
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3119946
2-(4-chloropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 19538420
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 7024220
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide
CID 22514919
2-(benzotriazol-1-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17403666
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119669230

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylindol-3-yl)-3-oxopropanamide?
The IUPAC name of (2R)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylindol-3-yl)-3-oxopropanamide (CID 98284952) is (2R)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylindol-3-yl)-3-oxopropanamide.
What is the SMILES notation for (2R)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylindol-3-yl)-3-oxopropanamide?
The canonical SMILES for (2R)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylindol-3-yl)-3-oxopropanamide is Cn1cc(C(=O)[C@@H](C#N)C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21.
What is the InChIKey of (2R)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylindol-3-yl)-3-oxopropanamide?
The InChIKey is VSSOIFHLHJXFBN-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-24-12-16(14-4-2-3-5-17(14)24)20(25)15(11-22)21(26)23-13-6-7-18-19(10-13)28-9-8-27-18/h2-7,10,12,15H,8-9H2,1H3,(H,23,26)/t15-/m1/s1.
What are the key properties of (2R)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylindol-3-yl)-3-oxopropanamide?
(2R)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylindol-3-yl)-3-oxopropanamide has a molecular weight of 375.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylindol-3-yl)-3-oxopropanamide is sourced from PubChem (CID 98284952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).