N-(1,3-benzodioxol-5-yl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide

C25H17F3N2O4 — CID 46786093

IUPACN-(1,3-benzodioxol-5-yl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C(=O)c1cn(Cc2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C25H17F3N2O4/c26-25(27,28)16-5-3-4-15(10-16)12-30-13-19(18-6-1-2-7-20(18)30)23(31)24(32)29-17-8-9-21-22(11-17)34-14-33-21/h1-11,13H,12,14H2,(H,29,32)
InChIKeyKJHOUMHSJRMWQS-UHFFFAOYSA-N
MW466.42 g/mol
LogP5.26
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide (PubChem CID 46786093) has the molecular formula C25H17F3N2O4 and a molecular weight of 466.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide
PubChem CID46786093
Molecular FormulaC25H17F3N2O4
Molecular Weight466.42 g/mol
Exact Mass466.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C(=O)c1cn(Cc2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C25H17F3N2O4/c26-25(27,28)16-5-3-4-15(10-16)12-30-13-19(18-6-1-2-7-20(18)30)23(31)24(32)29-17-8-9-21-22(11-17)34-14-33-21/h1-11,13H,12,14H2,(H,29,32)
InChIKeyKJHOUMHSJRMWQS-UHFFFAOYSA-N
XLogP5.26
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.42
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluoro-2-methylphenyl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide
CID 17234190
N-(1,3-benzodioxol-5-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 18582674
N-[1-(4-methoxyphenyl)propan-2-yl]-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide
CID 46786091
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetamide
CID 16812432
5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid
CID 174226668
2-(1-benzylindol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 155797600
N-(1,3-benzodioxol-5-yl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4549920
N-(4-bromophenyl)-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 46227998
1-[(4-chlorophenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]indole-3-carboxamide
CID 166984640
2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide
CID 54467660
(Z)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide
CID 17264983
2-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-[3-(morpholine-4-carbonyl)phenyl]-2-oxoacetamide
CID 5303618

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide (CID 46786093) is N-(1,3-benzodioxol-5-yl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide is O=C(Nc1ccc2c(c1)OCO2)C(=O)c1cn(Cc2cccc(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide?
The InChIKey is KJHOUMHSJRMWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O4/c26-25(27,28)16-5-3-4-15(10-16)12-30-13-19(18-6-1-2-7-20(18)30)23(31)24(32)29-17-8-9-21-22(11-17)34-14-33-21/h1-11,13H,12,14H2,(H,29,32).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide has a molecular weight of 466.42 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide is sourced from PubChem (CID 46786093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).