N-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-2,2-dimethyl-3-oxopropanamide

C20H21ClN2O2 — CID 108962811

IUPACN-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-2,2-dimethyl-3-oxopropanamide
SMILESCC(C)(C(=O)NCc1ccc(Cl)cc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C20H21ClN2O2/c1-20(2,18(24)22-13-14-7-9-16(21)10-8-14)19(25)23-12-11-15-5-3-4-6-17(15)23/h3-10H,11-13H2,1-2H3,(H,22,24)
InChIKeyXJBGXQRDVGUEML-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.57
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-2,2-dimethyl-3-oxopropanamide

N-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-2,2-dimethyl-3-oxopropanamide (PubChem CID 108962811) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-2,2-dimethyl-3-oxopropanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-2,2-dimethyl-3-oxopropanamide
PubChem CID108962811
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC NameN-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-2,2-dimethyl-3-oxopropanamide
SMILESCC(C)(C(=O)NCc1ccc(Cl)cc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C20H21ClN2O2/c1-20(2,18(24)22-13-14-7-9-16(21)10-8-14)19(25)23-12-11-15-5-3-4-6-17(15)23/h3-10H,11-13H2,1-2H3,(H,22,24)
InChIKeyXJBGXQRDVGUEML-UHFFFAOYSA-N
XLogP3.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108962699
N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958370
N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide
CID 108959825
3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethyl-N-(2-methylpropyl)-3-oxopropanamide
CID 108958049
N-[(4-chlorophenyl)methyl]-2-(2,3-dihydroindol-1-yl)acetamide
CID 2654337
N-butyl-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108957855
N-(2,5-dichlorophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108967778
N-benzyl-2-(2,3-dihydroindol-1-yl)-2-oxoacetamide
CID 108508973
3-chloro-1-(2,3-dihydroindol-1-yl)-2,2-dimethylpropan-1-one
CID 63679943
3-(2,3-dihydroindol-1-yl)-2,2-dimethyl-3-oxo-N-(2,4,6-trimethylphenyl)propanamide
CID 108967644
3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethyl-N-(2-morpholin-4-ylethyl)-3-oxopropanamide
CID 108960416
N-[(4-chlorophenyl)methyl]-N'-(4-ethylphenyl)-2,2-dimethylpropanediamide
CID 108962820

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-2,2-dimethyl-3-oxopropanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-2,2-dimethyl-3-oxopropanamide (CID 108962811) is N-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-2,2-dimethyl-3-oxopropanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-2,2-dimethyl-3-oxopropanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-2,2-dimethyl-3-oxopropanamide is CC(C)(C(=O)NCc1ccc(Cl)cc1)C(=O)N1CCc2ccccc21.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-2,2-dimethyl-3-oxopropanamide?
The InChIKey is XJBGXQRDVGUEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-20(2,18(24)22-13-14-7-9-16(21)10-8-14)19(25)23-12-11-15-5-3-4-6-17(15)23/h3-10H,11-13H2,1-2H3,(H,22,24).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-2,2-dimethyl-3-oxopropanamide?
N-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-2,2-dimethyl-3-oxopropanamide has a molecular weight of 356.85 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-2,2-dimethyl-3-oxopropanamide is sourced from PubChem (CID 108962811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).