methyl 4-[[[1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoate

C27H22ClF3N2O4 — CID 58306380

IUPACmethyl 4-[[[1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cc(C(F)(F)F)cc3ccn(CCOc4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C27H22ClF3N2O4/c1-36-26(35)18-4-2-17(3-5-18)16-32-25(34)23-15-20(27(29,30)31)14-19-10-11-33(24(19)23)12-13-37-22-8-6-21(28)7-9-22/h2-11,14-15H,12-13,16H2,1H3,(H,32,34)
InChIKeyGDZGSJUNRUABPA-UHFFFAOYSA-N
MW530.93 g/mol
LogP6.11
Rot. Bonds8

About methyl 4-[[[1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoate

methyl 4-[[[1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoate (PubChem CID 58306380) has the molecular formula C27H22ClF3N2O4 and a molecular weight of 530.93 g/mol. Its IUPAC name is methyl 4-[[[1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoate
PubChem CID58306380
Molecular FormulaC27H22ClF3N2O4
Molecular Weight530.93 g/mol
Exact Mass530.12
IUPAC Namemethyl 4-[[[1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cc(C(F)(F)F)cc3ccn(CCOc4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C27H22ClF3N2O4/c1-36-26(35)18-4-2-17(3-5-18)16-32-25(34)23-15-20(27(29,30)31)14-19-10-11-33(24(19)23)12-13-37-22-8-6-21(28)7-9-22/h2-11,14-15H,12-13,16H2,1H3,(H,32,34)
InChIKeyGDZGSJUNRUABPA-UHFFFAOYSA-N
XLogP6.11
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.93
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoate (CID 58306380) is methyl 4-[[[1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2cc(C(F)(F)F)cc3ccn(CCOc4ccc(Cl)cc4)c23)cc1.
What is the InChIKey of methyl 4-[[[1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoate?
The InChIKey is GDZGSJUNRUABPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N2O4/c1-36-26(35)18-4-2-17(3-5-18)16-32-25(34)23-15-20(27(29,30)31)14-19-10-11-33(24(19)23)12-13-37-22-8-6-21(28)7-9-22/h2-11,14-15H,12-13,16H2,1H3,(H,32,34).
What are the key properties of methyl 4-[[[1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoate?
methyl 4-[[[1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoate has a molecular weight of 530.93 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 58306380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).