trans-ethyl (1S,2S)-2-[1-(4-fluoro-3-methylphenyl)-5-methyl-2-(oxan-4-yl)indol-3-yl]cyclopropane-1-carboxylate

C27H30FNO3 — CID 174145339

IUPACtrans-ethyl (1S,2S)-2-[1-(4-fluoro-3-methylphenyl)-5-methyl-2-(oxan-4-yl)indol-3-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1c(C2CCOCC2)n(-c2ccc(F)c(C)c2)c2ccc(C)cc12
InChIInChI=1S/C27H30FNO3/c1-4-32-27(30)21-15-20(21)25-22-13-16(2)5-8-24(22)29(19-6-7-23(28)17(3)14-19)26(25)18-9-11-31-12-10-18/h5-8,13-14,18,20-21H,4,9-12,15H2,1-3H3/t20-,21-/m0/s1
InChIKeyZMZZMYYNHJYUOG-SFTDATJTSA-N
MW435.54 g/mol
LogP5.95
Rot. Bonds5

About trans-ethyl (1S,2S)-2-[1-(4-fluoro-3-methylphenyl)-5-methyl-2-(oxan-4-yl)indol-3-yl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[1-(4-fluoro-3-methylphenyl)-5-methyl-2-(oxan-4-yl)indol-3-yl]cyclopropane-1-carboxylate (PubChem CID 174145339) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[1-(4-fluoro-3-methylphenyl)-5-methyl-2-(oxan-4-yl)indol-3-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[1-(4-fluoro-3-methylphenyl)-5-methyl-2-(oxan-4-yl)indol-3-yl]cyclopropane-1-carboxylate
PubChem CID174145339
Molecular FormulaC27H30FNO3
Molecular Weight435.54 g/mol
Exact Mass435.22
IUPAC Nametrans-ethyl (1S,2S)-2-[1-(4-fluoro-3-methylphenyl)-5-methyl-2-(oxan-4-yl)indol-3-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1c(C2CCOCC2)n(-c2ccc(F)c(C)c2)c2ccc(C)cc12
InChIInChI=1S/C27H30FNO3/c1-4-32-27(30)21-15-20(21)25-22-13-16(2)5-8-24(22)29(19-6-7-23(28)17(3)14-19)26(25)18-9-11-31-12-10-18/h5-8,13-14,18,20-21H,4,9-12,15H2,1-3H3/t20-,21-/m0/s1
InChIKeyZMZZMYYNHJYUOG-SFTDATJTSA-N
XLogP5.95
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[1-(4-fluoro-3-methylphenyl)-5-methyl-2-(oxan-4-yl)indol-3-yl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[1-(4-fluoro-3-methylphenyl)-5-methyl-2-(oxan-4-yl)indol-3-yl]cyclopropane-1-carboxylate (CID 174145339) is trans-ethyl (1S,2S)-2-[1-(4-fluoro-3-methylphenyl)-5-methyl-2-(oxan-4-yl)indol-3-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[1-(4-fluoro-3-methylphenyl)-5-methyl-2-(oxan-4-yl)indol-3-yl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[1-(4-fluoro-3-methylphenyl)-5-methyl-2-(oxan-4-yl)indol-3-yl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1c(C2CCOCC2)n(-c2ccc(F)c(C)c2)c2ccc(C)cc12.
What is the InChIKey of trans-ethyl (1S,2S)-2-[1-(4-fluoro-3-methylphenyl)-5-methyl-2-(oxan-4-yl)indol-3-yl]cyclopropane-1-carboxylate?
The InChIKey is ZMZZMYYNHJYUOG-SFTDATJTSA-N. The full InChI is InChI=1S/C27H30FNO3/c1-4-32-27(30)21-15-20(21)25-22-13-16(2)5-8-24(22)29(19-6-7-23(28)17(3)14-19)26(25)18-9-11-31-12-10-18/h5-8,13-14,18,20-21H,4,9-12,15H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[1-(4-fluoro-3-methylphenyl)-5-methyl-2-(oxan-4-yl)indol-3-yl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[1-(4-fluoro-3-methylphenyl)-5-methyl-2-(oxan-4-yl)indol-3-yl]cyclopropane-1-carboxylate has a molecular weight of 435.54 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[1-(4-fluoro-3-methylphenyl)-5-methyl-2-(oxan-4-yl)indol-3-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 174145339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).