N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide

C21H19ClN2O4 — CID 39046052

IUPACN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide
SMILESCc1[nH]c2ccccc2c1C(=O)C(=O)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C21H19ClN2O4/c1-12-18(14-4-2-3-5-16(14)24-12)19(25)21(26)23-7-6-13-10-15(22)20-17(11-13)27-8-9-28-20/h2-5,10-11,24H,6-9H2,1H3,(H,23,26)
InChIKeyCNJXQQKTOBDBSZ-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.44
Rot. Bonds5

About N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide (PubChem CID 39046052) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide
PubChem CID39046052
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide
SMILESCc1[nH]c2ccccc2c1C(=O)C(=O)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C21H19ClN2O4/c1-12-18(14-4-2-3-5-16(14)24-12)19(25)21(26)23-7-6-13-10-15(22)20-17(11-13)27-8-9-28-20/h2-5,10-11,24H,6-9H2,1H3,(H,23,26)
InChIKeyCNJXQQKTOBDBSZ-UHFFFAOYSA-N
XLogP3.44
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide
CID 12758173
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 23474775
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 9365656
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide
CID 55467050
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119697998
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 25473960
N-but-3-ynyl-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide
CID 90537914
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(N-ethylanilino)acetamide
CID 55838690
(2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,3-dimethylbutanamide
CID 119698014
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 55759194
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1H-indole-2-carboxamide
CID 78864542

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide?
The IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide (CID 39046052) is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide.
What is the SMILES notation for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide?
The canonical SMILES for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide is Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide?
The InChIKey is CNJXQQKTOBDBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-12-18(14-4-2-3-5-16(14)24-12)19(25)21(26)23-7-6-13-10-15(22)20-17(11-13)27-8-9-28-20/h2-5,10-11,24H,6-9H2,1H3,(H,23,26).
What are the key properties of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide?
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide has a molecular weight of 398.85 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide is sourced from PubChem (CID 39046052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).