(2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-fluoroindol-3-yl]oxane-3,4,5-triol

C23H24FNO4 — CID 70684429

IUPAC(2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-fluoroindol-3-yl]oxane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@H](c2cn(Cc3ccc(C4CC4)cc3)c3c(F)cccc23)OC[C@H]1O
InChIInChI=1S/C23H24FNO4/c24-18-3-1-2-16-17(23-22(28)21(27)19(26)12-29-23)11-25(20(16)18)10-13-4-6-14(7-5-13)15-8-9-15/h1-7,11,15,19,21-23,26-28H,8-10,12H2/t19-,21+,22-,23+/m1/s1
InChIKeyCKZTXDAVNGXTHM-PNJWGLBASA-N
MW397.45 g/mol
LogP2.86
Rot. Bonds4

About (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-fluoroindol-3-yl]oxane-3,4,5-triol

(2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-fluoroindol-3-yl]oxane-3,4,5-triol (PubChem CID 70684429) has the molecular formula C23H24FNO4 and a molecular weight of 397.45 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-fluoroindol-3-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-fluoroindol-3-yl]oxane-3,4,5-triol
PubChem CID70684429
Molecular FormulaC23H24FNO4
Molecular Weight397.45 g/mol
Exact Mass397.17
IUPAC Name(2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-fluoroindol-3-yl]oxane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@H](c2cn(Cc3ccc(C4CC4)cc3)c3c(F)cccc23)OC[C@H]1O
InChIInChI=1S/C23H24FNO4/c24-18-3-1-2-16-17(23-22(28)21(27)19(26)12-29-23)11-25(20(16)18)10-13-4-6-14(7-5-13)15-8-9-15/h1-7,11,15,19,21-23,26-28H,8-10,12H2/t19-,21+,22-,23+/m1/s1
InChIKeyCKZTXDAVNGXTHM-PNJWGLBASA-N
XLogP2.86
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-fluoroindol-3-yl]oxane-3,4,5-triol with MolForge

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Related Compounds

Jnj-39933673
CID 24759836
(2S,3R,4R,5S,6R)-2-(3-(4-ethylbenzyl)-1H-indol-5-yl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 11234901
(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11654569
(2R,3R,4S,5S,6R)-2-(3-(4-cyclopropylbenzyl)-4,6-difluoro-1H-indol-1-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 24759837
(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58186566
(2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67196949
(2S,3R,4S,5R)-2-[7-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol
CID 70686571
(2S,3R,4S,5R)-2-[1-[(4-propylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol
CID 70690752
(2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol
CID 70692890
(2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-methylindol-3-yl]oxane-3,4,5-triol
CID 70692891
(2S,3R,4S,5R)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol
CID 70696980
(2S,3R,4S,5R)-2-[1-(naphthalen-2-ylmethyl)indol-3-yl]oxane-3,4,5-triol
CID 70696981

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-fluoroindol-3-yl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-fluoroindol-3-yl]oxane-3,4,5-triol (CID 70684429) is (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-fluoroindol-3-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-fluoroindol-3-yl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-fluoroindol-3-yl]oxane-3,4,5-triol is O[C@@H]1[C@@H](O)[C@H](c2cn(Cc3ccc(C4CC4)cc3)c3c(F)cccc23)OC[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-fluoroindol-3-yl]oxane-3,4,5-triol?
The InChIKey is CKZTXDAVNGXTHM-PNJWGLBASA-N. The full InChI is InChI=1S/C23H24FNO4/c24-18-3-1-2-16-17(23-22(28)21(27)19(26)12-29-23)11-25(20(16)18)10-13-4-6-14(7-5-13)15-8-9-15/h1-7,11,15,19,21-23,26-28H,8-10,12H2/t19-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-fluoroindol-3-yl]oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-fluoroindol-3-yl]oxane-3,4,5-triol has a molecular weight of 397.45 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-fluoroindol-3-yl]oxane-3,4,5-triol is sourced from PubChem (CID 70684429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).