methyl 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoate

C28H19ClF4N2O4 — CID 90041566

IUPACmethyl 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)N4CCC4)ccc23)c(F)c1
InChIInChI=1S/C28H19ClF4N2O4/c1-39-27(38)16-7-8-17(22(30)12-16)19-14-35(26(37)24-20(28(31,32)33)4-2-5-21(24)29)23-13-15(6-9-18(19)23)25(36)34-10-3-11-34/h2,4-9,12-14H,3,10-11H2,1H3
InChIKeyIUIBVEPMSYQBOG-UHFFFAOYSA-N
MW558.92 g/mol
LogP6.44
Rot. Bonds4

About methyl 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoate

methyl 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoate (PubChem CID 90041566) has the molecular formula C28H19ClF4N2O4 and a molecular weight of 558.92 g/mol. Its IUPAC name is methyl 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoate
PubChem CID90041566
Molecular FormulaC28H19ClF4N2O4
Molecular Weight558.92 g/mol
Exact Mass558.10
IUPAC Namemethyl 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)N4CCC4)ccc23)c(F)c1
InChIInChI=1S/C28H19ClF4N2O4/c1-39-27(38)16-7-8-17(22(30)12-16)19-14-35(26(37)24-20(28(31,32)33)4-2-5-21(24)29)23-13-15(6-9-18(19)23)25(36)34-10-3-11-34/h2,4-9,12-14H,3,10-11H2,1H3
InChIKeyIUIBVEPMSYQBOG-UHFFFAOYSA-N
XLogP6.44
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.92
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoate (CID 90041566) is methyl 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)N4CCC4)ccc23)c(F)c1.
What is the InChIKey of methyl 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoate?
The InChIKey is IUIBVEPMSYQBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF4N2O4/c1-39-27(38)16-7-8-17(22(30)12-16)19-14-35(26(37)24-20(28(31,32)33)4-2-5-21(24)29)23-13-15(6-9-18(19)23)25(36)34-10-3-11-34/h2,4-9,12-14H,3,10-11H2,1H3.
What are the key properties of methyl 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoate?
methyl 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoate has a molecular weight of 558.92 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(azetidine-1-carbonyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indol-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 90041566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).