1'-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-7'-fluorospiro[cyclohexane-1,3'-indole]-2'-one

C22H24FNO3 — CID 68903640

IUPAC1'-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-7'-fluorospiro[cyclohexane-1,3'-indole]-2'-one
SMILESO=C1N([C@@H](c2ccccc2)[C@H](O)CO)c2c(F)cccc2C12CCCCC2
InChIInChI=1S/C22H24FNO3/c23-17-11-7-10-16-20(17)24(21(27)22(16)12-5-2-6-13-22)19(18(26)14-25)15-8-3-1-4-9-15/h1,3-4,7-11,18-19,25-26H,2,5-6,12-14H2/t18-,19+/m1/s1
InChIKeyARACAIOIKXIAHK-MOPGFXCFSA-N
MW369.44 g/mol
LogP3.47
Rot. Bonds4

About 1'-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-7'-fluorospiro[cyclohexane-1,3'-indole]-2'-one

1'-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-7'-fluorospiro[cyclohexane-1,3'-indole]-2'-one (PubChem CID 68903640) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is 1'-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-7'-fluorospiro[cyclohexane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-7'-fluorospiro[cyclohexane-1,3'-indole]-2'-one
PubChem CID68903640
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Name1'-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-7'-fluorospiro[cyclohexane-1,3'-indole]-2'-one
SMILESO=C1N([C@@H](c2ccccc2)[C@H](O)CO)c2c(F)cccc2C12CCCCC2
InChIInChI=1S/C22H24FNO3/c23-17-11-7-10-16-20(17)24(21(27)22(16)12-5-2-6-13-22)19(18(26)14-25)15-8-3-1-4-9-15/h1,3-4,7-11,18-19,25-26H,2,5-6,12-14H2/t18-,19+/m1/s1
InChIKeyARACAIOIKXIAHK-MOPGFXCFSA-N
XLogP3.47
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-7'-fluorospiro[cyclohexane-1,3'-indole]-2'-one?
The IUPAC name of 1'-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-7'-fluorospiro[cyclohexane-1,3'-indole]-2'-one (CID 68903640) is 1'-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-7'-fluorospiro[cyclohexane-1,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-7'-fluorospiro[cyclohexane-1,3'-indole]-2'-one?
The canonical SMILES for 1'-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-7'-fluorospiro[cyclohexane-1,3'-indole]-2'-one is O=C1N([C@@H](c2ccccc2)[C@H](O)CO)c2c(F)cccc2C12CCCCC2.
What is the InChIKey of 1'-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-7'-fluorospiro[cyclohexane-1,3'-indole]-2'-one?
The InChIKey is ARACAIOIKXIAHK-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H24FNO3/c23-17-11-7-10-16-20(17)24(21(27)22(16)12-5-2-6-13-22)19(18(26)14-25)15-8-3-1-4-9-15/h1,3-4,7-11,18-19,25-26H,2,5-6,12-14H2/t18-,19+/m1/s1.
What are the key properties of 1'-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-7'-fluorospiro[cyclohexane-1,3'-indole]-2'-one?
1'-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-7'-fluorospiro[cyclohexane-1,3'-indole]-2'-one has a molecular weight of 369.44 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-7'-fluorospiro[cyclohexane-1,3'-indole]-2'-one is sourced from PubChem (CID 68903640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).