tert-butyl 4-(4-fluoro-1H-indol-3-yl)cyclohex-3-ene-1-carboxylate

C19H22FNO2 — CID 90041298

IUPACtert-butyl 4-(4-fluoro-1H-indol-3-yl)cyclohex-3-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC=C(c2c[nH]c3cccc(F)c23)CC1
InChIInChI=1S/C19H22FNO2/c1-19(2,3)23-18(22)13-9-7-12(8-10-13)14-11-21-16-6-4-5-15(20)17(14)16/h4-7,11,13,21H,8-10H2,1-3H3
InChIKeyVSTICLXGYYHNKO-UHFFFAOYSA-N
MW315.39 g/mol
LogP4.83
Rot. Bonds2

About tert-butyl 4-(4-fluoro-1H-indol-3-yl)cyclohex-3-ene-1-carboxylate

tert-butyl 4-(4-fluoro-1H-indol-3-yl)cyclohex-3-ene-1-carboxylate (PubChem CID 90041298) has the molecular formula C19H22FNO2 and a molecular weight of 315.39 g/mol. Its IUPAC name is tert-butyl 4-(4-fluoro-1H-indol-3-yl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluoro-1H-indol-3-yl)cyclohex-3-ene-1-carboxylate
PubChem CID90041298
Molecular FormulaC19H22FNO2
Molecular Weight315.39 g/mol
Exact Mass315.16
IUPAC Nametert-butyl 4-(4-fluoro-1H-indol-3-yl)cyclohex-3-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC=C(c2c[nH]c3cccc(F)c23)CC1
InChIInChI=1S/C19H22FNO2/c1-19(2,3)23-18(22)13-9-7-12(8-10-13)14-11-21-16-6-4-5-15(20)17(14)16/h4-7,11,13,21H,8-10H2,1-3H3
InChIKeyVSTICLXGYYHNKO-UHFFFAOYSA-N
XLogP4.83
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluoro-1H-indol-3-yl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluoro-1H-indol-3-yl)cyclohex-3-ene-1-carboxylate (CID 90041298) is tert-butyl 4-(4-fluoro-1H-indol-3-yl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluoro-1H-indol-3-yl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluoro-1H-indol-3-yl)cyclohex-3-ene-1-carboxylate is CC(C)(C)OC(=O)C1CC=C(c2c[nH]c3cccc(F)c23)CC1.
What is the InChIKey of tert-butyl 4-(4-fluoro-1H-indol-3-yl)cyclohex-3-ene-1-carboxylate?
The InChIKey is VSTICLXGYYHNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO2/c1-19(2,3)23-18(22)13-9-7-12(8-10-13)14-11-21-16-6-4-5-15(20)17(14)16/h4-7,11,13,21H,8-10H2,1-3H3.
What are the key properties of tert-butyl 4-(4-fluoro-1H-indol-3-yl)cyclohex-3-ene-1-carboxylate?
tert-butyl 4-(4-fluoro-1H-indol-3-yl)cyclohex-3-ene-1-carboxylate has a molecular weight of 315.39 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluoro-1H-indol-3-yl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 90041298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).