methyl 2-[[3,3-dimethyl-2-oxo-6-[(2,4,6-trifluorophenyl)methylcarbamoyl]indol-1-yl]methyl]-3-fluorobenzoate

C27H22F4N2O4 — CID 170074156

IUPACmethyl 2-[[3,3-dimethyl-2-oxo-6-[(2,4,6-trifluorophenyl)methylcarbamoyl]indol-1-yl]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1cccc(F)c1CN1C(=O)C(C)(C)c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc21
InChIInChI=1S/C27H22F4N2O4/c1-27(2)19-8-7-14(24(34)32-12-17-21(30)10-15(28)11-22(17)31)9-23(19)33(26(27)36)13-18-16(25(35)37-3)5-4-6-20(18)29/h4-11H,12-13H2,1-3H3,(H,32,34)
InChIKeyYMDYODYBOXRTIR-UHFFFAOYSA-N
MW514.48 g/mol
LogP4.78
Rot. Bonds6

About methyl 2-[[3,3-dimethyl-2-oxo-6-[(2,4,6-trifluorophenyl)methylcarbamoyl]indol-1-yl]methyl]-3-fluorobenzoate

methyl 2-[[3,3-dimethyl-2-oxo-6-[(2,4,6-trifluorophenyl)methylcarbamoyl]indol-1-yl]methyl]-3-fluorobenzoate (PubChem CID 170074156) has the molecular formula C27H22F4N2O4 and a molecular weight of 514.48 g/mol. Its IUPAC name is methyl 2-[[3,3-dimethyl-2-oxo-6-[(2,4,6-trifluorophenyl)methylcarbamoyl]indol-1-yl]methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[3,3-dimethyl-2-oxo-6-[(2,4,6-trifluorophenyl)methylcarbamoyl]indol-1-yl]methyl]-3-fluorobenzoate
PubChem CID170074156
Molecular FormulaC27H22F4N2O4
Molecular Weight514.48 g/mol
Exact Mass514.15
IUPAC Namemethyl 2-[[3,3-dimethyl-2-oxo-6-[(2,4,6-trifluorophenyl)methylcarbamoyl]indol-1-yl]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1cccc(F)c1CN1C(=O)C(C)(C)c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc21
InChIInChI=1S/C27H22F4N2O4/c1-27(2)19-8-7-14(24(34)32-12-17-21(30)10-15(28)11-22(17)31)9-23(19)33(26(27)36)13-18-16(25(35)37-3)5-4-6-20(18)29/h4-11H,12-13H2,1-3H3,(H,32,34)
InChIKeyYMDYODYBOXRTIR-UHFFFAOYSA-N
XLogP4.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[3,3-dimethyl-2-oxo-6-[(2,4,6-trifluorophenyl)methylcarbamoyl]indol-1-yl]methyl]-3-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,3-dimethyl-2-oxo-6-[(2,4,6-trifluorophenyl)methylcarbamoyl]indol-1-yl]methyl]-3-fluorobenzoate?
The IUPAC name of methyl 2-[[3,3-dimethyl-2-oxo-6-[(2,4,6-trifluorophenyl)methylcarbamoyl]indol-1-yl]methyl]-3-fluorobenzoate (CID 170074156) is methyl 2-[[3,3-dimethyl-2-oxo-6-[(2,4,6-trifluorophenyl)methylcarbamoyl]indol-1-yl]methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 2-[[3,3-dimethyl-2-oxo-6-[(2,4,6-trifluorophenyl)methylcarbamoyl]indol-1-yl]methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 2-[[3,3-dimethyl-2-oxo-6-[(2,4,6-trifluorophenyl)methylcarbamoyl]indol-1-yl]methyl]-3-fluorobenzoate is COC(=O)c1cccc(F)c1CN1C(=O)C(C)(C)c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc21.
What is the InChIKey of methyl 2-[[3,3-dimethyl-2-oxo-6-[(2,4,6-trifluorophenyl)methylcarbamoyl]indol-1-yl]methyl]-3-fluorobenzoate?
The InChIKey is YMDYODYBOXRTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N2O4/c1-27(2)19-8-7-14(24(34)32-12-17-21(30)10-15(28)11-22(17)31)9-23(19)33(26(27)36)13-18-16(25(35)37-3)5-4-6-20(18)29/h4-11H,12-13H2,1-3H3,(H,32,34).
What are the key properties of methyl 2-[[3,3-dimethyl-2-oxo-6-[(2,4,6-trifluorophenyl)methylcarbamoyl]indol-1-yl]methyl]-3-fluorobenzoate?
methyl 2-[[3,3-dimethyl-2-oxo-6-[(2,4,6-trifluorophenyl)methylcarbamoyl]indol-1-yl]methyl]-3-fluorobenzoate has a molecular weight of 514.48 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,3-dimethyl-2-oxo-6-[(2,4,6-trifluorophenyl)methylcarbamoyl]indol-1-yl]methyl]-3-fluorobenzoate is sourced from PubChem (CID 170074156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).