(2R)-2-cyano-4-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(4-methoxyphenyl)-3-oxobutanamide

C21H20N2O3 — CID 98359261

IUPAC(2R)-2-cyano-4-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(4-methoxyphenyl)-3-oxobutanamide
SMILESCOc1ccc(NC(=O)[C@H](C#N)C(=O)C[C@H]2CCc3ccccc32)cc1
InChIInChI=1S/C21H20N2O3/c1-26-17-10-8-16(9-11-17)23-21(25)19(13-22)20(24)12-15-7-6-14-4-2-3-5-18(14)15/h2-5,8-11,15,19H,6-7,12H2,1H3,(H,23,25)/t15-,19-/m1/s1
InChIKeyVSFSLXWXORNDSR-DNVCBOLYSA-N
MW348.40 g/mol
LogP3.46
Rot. Bonds6

About (2R)-2-cyano-4-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(4-methoxyphenyl)-3-oxobutanamide

(2R)-2-cyano-4-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(4-methoxyphenyl)-3-oxobutanamide (PubChem CID 98359261) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2R)-2-cyano-4-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(4-methoxyphenyl)-3-oxobutanamide.

Molecular Properties

Compound Name(2R)-2-cyano-4-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(4-methoxyphenyl)-3-oxobutanamide
PubChem CID98359261
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(2R)-2-cyano-4-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(4-methoxyphenyl)-3-oxobutanamide
SMILESCOc1ccc(NC(=O)[C@H](C#N)C(=O)C[C@H]2CCc3ccccc32)cc1
InChIInChI=1S/C21H20N2O3/c1-26-17-10-8-16(9-11-17)23-21(25)19(13-22)20(24)12-15-7-6-14-4-2-3-5-18(14)15/h2-5,8-11,15,19H,6-7,12H2,1H3,(H,23,25)/t15-,19-/m1/s1
InChIKeyVSFSLXWXORNDSR-DNVCBOLYSA-N
XLogP3.46
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.46
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

(Z,2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-7-phenylhept-6-enamide
CID 98529487
2,3-dihydro-1H-inden-1-yl N-(4-methoxyphenyl)carbamate
CID 102129679
2-cyano-3-(2,2-dichlorocyclopropyl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 78895490
N-(4-methoxyphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 112509722
1-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 101467069
(2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide
CID 98142107
2-cyano-3-[5-(methoxymethyl)furan-2-yl]-N-(4-methoxyphenyl)-3-oxopropanamide
CID 78895491
(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide
CID 98450161
bis[2-(4-methoxyanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 2487797
2-(2,3-dihydro-1H-inden-1-yl)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]acetamide
CID 111386411
N-(3-cyano-4-fluorophenyl)-2-(2,3-dihydro-1H-inden-1-yl)acetamide
CID 86955794
methyl (2R)-2-amino-3-(2,3-dihydro-1H-inden-1-yl)propanoate;hydrochloride
CID 163202613

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-4-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(4-methoxyphenyl)-3-oxobutanamide?
The IUPAC name of (2R)-2-cyano-4-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(4-methoxyphenyl)-3-oxobutanamide (CID 98359261) is (2R)-2-cyano-4-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(4-methoxyphenyl)-3-oxobutanamide.
What is the SMILES notation for (2R)-2-cyano-4-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(4-methoxyphenyl)-3-oxobutanamide?
The canonical SMILES for (2R)-2-cyano-4-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(4-methoxyphenyl)-3-oxobutanamide is COc1ccc(NC(=O)[C@H](C#N)C(=O)C[C@H]2CCc3ccccc32)cc1.
What is the InChIKey of (2R)-2-cyano-4-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(4-methoxyphenyl)-3-oxobutanamide?
The InChIKey is VSFSLXWXORNDSR-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-26-17-10-8-16(9-11-17)23-21(25)19(13-22)20(24)12-15-7-6-14-4-2-3-5-18(14)15/h2-5,8-11,15,19H,6-7,12H2,1H3,(H,23,25)/t15-,19-/m1/s1.
What are the key properties of (2R)-2-cyano-4-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(4-methoxyphenyl)-3-oxobutanamide?
(2R)-2-cyano-4-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(4-methoxyphenyl)-3-oxobutanamide has a molecular weight of 348.40 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-4-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(4-methoxyphenyl)-3-oxobutanamide is sourced from PubChem (CID 98359261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).