tert-butyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate

C27H24ClF4NO3 — CID 90041570

IUPACtert-butyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC=C(c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC1
InChIInChI=1S/C27H24ClF4NO3/c1-26(2,3)36-25(35)16-12-10-15(11-13-16)17-14-33(21-9-5-8-20(29)22(17)21)24(34)23-18(27(30,31)32)6-4-7-19(23)28/h4-10,14,16H,11-13H2,1-3H3
InChIKeyLPNGWGAYWWAGNK-UHFFFAOYSA-N
MW521.94 g/mol
LogP7.67
Rot. Bonds3

About tert-butyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate

tert-butyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 90041570) has the molecular formula C27H24ClF4NO3 and a molecular weight of 521.94 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate
PubChem CID90041570
Molecular FormulaC27H24ClF4NO3
Molecular Weight521.94 g/mol
Exact Mass521.14
IUPAC Nametert-butyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC=C(c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC1
InChIInChI=1S/C27H24ClF4NO3/c1-26(2,3)36-25(35)16-12-10-15(11-13-16)17-14-33(21-9-5-8-20(29)22(17)21)24(34)23-18(27(30,31)32)6-4-7-19(23)28/h4-10,14,16H,11-13H2,1-3H3
InChIKeyLPNGWGAYWWAGNK-UHFFFAOYSA-N
XLogP7.67
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.94
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate (CID 90041570) is tert-butyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate is CC(C)(C)OC(=O)C1CC=C(c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC1.
What is the InChIKey of tert-butyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate?
The InChIKey is LPNGWGAYWWAGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF4NO3/c1-26(2,3)36-25(35)16-12-10-15(11-13-16)17-14-33(21-9-5-8-20(29)22(17)21)24(34)23-18(27(30,31)32)6-4-7-19(23)28/h4-10,14,16H,11-13H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate?
tert-butyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 521.94 g/mol, XLogP of 7.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 90041570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).