2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetamide

C25H19ClN2O4 — CID 5306316

IUPAC2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C25H19ClN2O4/c26-17-7-5-16(6-8-17)14-28-15-20(19-3-1-2-4-21(19)28)24(29)25(30)27-18-9-10-22-23(13-18)32-12-11-31-22/h1-10,13,15H,11-12,14H2,(H,27,30)
InChIKeyBLBODFKTFONFEC-UHFFFAOYSA-N
MW446.89 g/mol
LogP4.94
Rot. Bonds5

About 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetamide

2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetamide (PubChem CID 5306316) has the molecular formula C25H19ClN2O4 and a molecular weight of 446.89 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetamide
PubChem CID5306316
Molecular FormulaC25H19ClN2O4
Molecular Weight446.89 g/mol
Exact Mass446.10
IUPAC Name2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C25H19ClN2O4/c26-17-7-5-16(6-8-17)14-28-15-20(19-3-1-2-4-21(19)28)24(29)25(30)27-18-9-10-22-23(13-18)32-12-11-31-22/h1-10,13,15H,11-12,14H2,(H,27,30)
InChIKeyBLBODFKTFONFEC-UHFFFAOYSA-N
XLogP4.94
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetamide?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetamide (CID 5306316) is 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetamide.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetamide?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetamide is O=C(Nc1ccc2c(c1)OCCO2)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetamide?
The InChIKey is BLBODFKTFONFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O4/c26-17-7-5-16(6-8-17)14-28-15-20(19-3-1-2-4-21(19)28)24(29)25(30)27-18-9-10-22-23(13-18)32-12-11-31-22/h1-10,13,15H,11-12,14H2,(H,27,30).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetamide?
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetamide has a molecular weight of 446.89 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetamide is sourced from PubChem (CID 5306316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).