2-[1-(2,2-diethoxyethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]indol-3-yl]-N-(4-methylphenyl)acetamide

C31H33F3N4O5 — CID 22013011

IUPAC2-[1-(2,2-diethoxyethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]indol-3-yl]-N-(4-methylphenyl)acetamide
SMILESCCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc21)OCC
InChIInChI=1S/C31H33F3N4O5/c1-4-42-27(43-5-2)19-38-25-12-7-6-11-24(25)30(28(38)40,18-26(39)35-22-15-13-20(3)14-16-22)37-29(41)36-23-10-8-9-21(17-23)31(32,33)34/h6-17,27H,4-5,18-19H2,1-3H3,(H,35,39)(H2,36,37,41)
InChIKeyCTXDCNFOOTWEAB-UHFFFAOYSA-N
MW598.62 g/mol
LogP5.81
Rot. Bonds11

About 2-[1-(2,2-diethoxyethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]indol-3-yl]-N-(4-methylphenyl)acetamide

2-[1-(2,2-diethoxyethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]indol-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 22013011) has the molecular formula C31H33F3N4O5 and a molecular weight of 598.62 g/mol. Its IUPAC name is 2-[1-(2,2-diethoxyethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]indol-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(2,2-diethoxyethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]indol-3-yl]-N-(4-methylphenyl)acetamide
PubChem CID22013011
Molecular FormulaC31H33F3N4O5
Molecular Weight598.62 g/mol
Exact Mass598.24
IUPAC Name2-[1-(2,2-diethoxyethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]indol-3-yl]-N-(4-methylphenyl)acetamide
SMILESCCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc21)OCC
InChIInChI=1S/C31H33F3N4O5/c1-4-42-27(43-5-2)19-38-25-12-7-6-11-24(25)30(28(38)40,18-26(39)35-22-15-13-20(3)14-16-22)37-29(41)36-23-10-8-9-21(17-23)31(32,33)34/h6-17,27H,4-5,18-19H2,1-3H3,(H,35,39)(H2,36,37,41)
InChIKeyCTXDCNFOOTWEAB-UHFFFAOYSA-N
XLogP5.81
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.62
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-diethoxyethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]indol-3-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[1-(2,2-diethoxyethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]indol-3-yl]-N-(4-methylphenyl)acetamide (CID 22013011) is 2-[1-(2,2-diethoxyethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]indol-3-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[1-(2,2-diethoxyethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]indol-3-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[1-(2,2-diethoxyethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]indol-3-yl]-N-(4-methylphenyl)acetamide is CCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc21)OCC.
What is the InChIKey of 2-[1-(2,2-diethoxyethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]indol-3-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is CTXDCNFOOTWEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O5/c1-4-42-27(43-5-2)19-38-25-12-7-6-11-24(25)30(28(38)40,18-26(39)35-22-15-13-20(3)14-16-22)37-29(41)36-23-10-8-9-21(17-23)31(32,33)34/h6-17,27H,4-5,18-19H2,1-3H3,(H,35,39)(H2,36,37,41).
What are the key properties of 2-[1-(2,2-diethoxyethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]indol-3-yl]-N-(4-methylphenyl)acetamide?
2-[1-(2,2-diethoxyethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]indol-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 598.62 g/mol, XLogP of 5.81, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-diethoxyethyl)-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]indol-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 22013011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).