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

C27H27ClFNO3 — CID 118215984

IUPACtert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate
SMILESCc1cccc(Cl)c1C(=O)n1cc(C2=CCC(C(=O)OC(C)(C)C)CC2)c2c(F)cccc21
InChIInChI=1S/C27H27ClFNO3/c1-16-7-5-8-20(28)23(16)25(31)30-15-19(24-21(29)9-6-10-22(24)30)17-11-13-18(14-12-17)26(32)33-27(2,3)4/h5-11,15,18H,12-14H2,1-4H3
InChIKeyOFUKKCXQYSHUGG-UHFFFAOYSA-N
MW467.97 g/mol
LogP6.96
Rot. Bonds3

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

tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 118215984) has the molecular formula C27H27ClFNO3 and a molecular weight of 467.97 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate
PubChem CID118215984
Molecular FormulaC27H27ClFNO3
Molecular Weight467.97 g/mol
Exact Mass467.17
IUPAC Nametert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate
SMILESCc1cccc(Cl)c1C(=O)n1cc(C2=CCC(C(=O)OC(C)(C)C)CC2)c2c(F)cccc21
InChIInChI=1S/C27H27ClFNO3/c1-16-7-5-8-20(28)23(16)25(31)30-15-19(24-21(29)9-6-10-22(24)30)17-11-13-18(14-12-17)26(32)33-27(2,3)4/h5-11,15,18H,12-14H2,1-4H3
InChIKeyOFUKKCXQYSHUGG-UHFFFAOYSA-N
XLogP6.96
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 56.96
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-methylbenzoyl)-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate (CID 118215984) is tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate is Cc1cccc(Cl)c1C(=O)n1cc(C2=CCC(C(=O)OC(C)(C)C)CC2)c2c(F)cccc21.
What is the InChIKey of tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate?
The InChIKey is OFUKKCXQYSHUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFNO3/c1-16-7-5-8-20(28)23(16)25(31)30-15-19(24-21(29)9-6-10-22(24)30)17-11-13-18(14-12-17)26(32)33-27(2,3)4/h5-11,15,18H,12-14H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate?
tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 467.97 g/mol, XLogP of 6.96, 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-methylbenzoyl)-4-fluoroindol-3-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 118215984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).