(2S)-N-(1-adamantyl)-2-cyano-3-oxo-1H-indene-2-carboxamide

C21H22N2O2 — CID 177395011

IUPAC(2S)-N-(1-adamantyl)-2-cyano-3-oxo-1H-indene-2-carboxamide
SMILESN#C[C@@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)Cc2ccccc2C1=O
InChIInChI=1S/C21H22N2O2/c22-12-21(11-16-3-1-2-4-17(16)18(21)24)19(25)23-20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,13-15H,5-11H2,(H,23,25)/t13?,14?,15?,20?,21-/m0/s1
InChIKeyNGPDHIHCXNILEB-CPGUEHHYSA-N
MW334.42 g/mol
LogP3.02
Rot. Bonds2

About (2S)-N-(1-adamantyl)-2-cyano-3-oxo-1H-indene-2-carboxamide

(2S)-N-(1-adamantyl)-2-cyano-3-oxo-1H-indene-2-carboxamide (PubChem CID 177395011) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (2S)-N-(1-adamantyl)-2-cyano-3-oxo-1H-indene-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1-adamantyl)-2-cyano-3-oxo-1H-indene-2-carboxamide
PubChem CID177395011
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(2S)-N-(1-adamantyl)-2-cyano-3-oxo-1H-indene-2-carboxamide
SMILESN#C[C@@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)Cc2ccccc2C1=O
InChIInChI=1S/C21H22N2O2/c22-12-21(11-16-3-1-2-4-17(16)18(21)24)19(25)23-20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,13-15H,5-11H2,(H,23,25)/t13?,14?,15?,20?,21-/m0/s1
InChIKeyNGPDHIHCXNILEB-CPGUEHHYSA-N
XLogP3.02
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-N-(1-adamantyl)-2-cyano-3-oxo-1H-indene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-adamantyl)-4-(cyanomethyl)benzamide
CID 82178839
1-adamantyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 101426354
N-(1-adamantyl)-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)benzamide
CID 23819300
N-(1-adamantyl)cyclohepta[c]pyrazole-3-carboxamide
CID 68962155
N-(1-adamantyl)-6-oxo-1H-pyridine-2-carboxamide
CID 107261645
N-(1-adamantyl)-2-phenylcyclopropane-1-carboxamide
CID 3328396
N-(1-adamantyl)-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetamide
CID 4039079
N-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide
CID 3848841
1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide
CID 171722423
N-(1-adamantyl)-2-[benzyl(methyl)amino]acetamide
CID 3556406
2,2-bis(trifluoromethyl)-3H-inden-1-one
CID 10015841
ethyl 2-cyano-3-methylidene-1H-indene-2-carboxylate
CID 46850160

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-adamantyl)-2-cyano-3-oxo-1H-indene-2-carboxamide?
The IUPAC name of (2S)-N-(1-adamantyl)-2-cyano-3-oxo-1H-indene-2-carboxamide (CID 177395011) is (2S)-N-(1-adamantyl)-2-cyano-3-oxo-1H-indene-2-carboxamide.
What is the SMILES notation for (2S)-N-(1-adamantyl)-2-cyano-3-oxo-1H-indene-2-carboxamide?
The canonical SMILES for (2S)-N-(1-adamantyl)-2-cyano-3-oxo-1H-indene-2-carboxamide is N#C[C@@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)Cc2ccccc2C1=O.
What is the InChIKey of (2S)-N-(1-adamantyl)-2-cyano-3-oxo-1H-indene-2-carboxamide?
The InChIKey is NGPDHIHCXNILEB-CPGUEHHYSA-N. The full InChI is InChI=1S/C21H22N2O2/c22-12-21(11-16-3-1-2-4-17(16)18(21)24)19(25)23-20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,13-15H,5-11H2,(H,23,25)/t13?,14?,15?,20?,21-/m0/s1.
What are the key properties of (2S)-N-(1-adamantyl)-2-cyano-3-oxo-1H-indene-2-carboxamide?
(2S)-N-(1-adamantyl)-2-cyano-3-oxo-1H-indene-2-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-adamantyl)-2-cyano-3-oxo-1H-indene-2-carboxamide is sourced from PubChem (CID 177395011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).