(2S,3R,4R,5S,6R)-2-[4-fluoro-1-[[4-(3-hydroxypropyl)phenyl]methyl]-7-methylindol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H30FNO6 — CID 59380800

IUPAC(2S,3R,4R,5S,6R)-2-[4-fluoro-1-[[4-(3-hydroxypropyl)phenyl]methyl]-7-methylindol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc(F)c2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cn(Cc3ccc(CCCO)cc3)c12
InChIInChI=1S/C25H30FNO6/c1-14-4-9-18(26)20-17(25-24(32)23(31)22(30)19(13-29)33-25)12-27(21(14)20)11-16-7-5-15(6-8-16)3-2-10-28/h4-9,12,19,22-25,28-32H,2-3,10-11,13H2,1H3/t19-,22-,23+,24-,25+/m1/s1
InChIKeyJPOPVVZQXCVDSO-HKNOCEQDSA-N
MW459.51 g/mol
LogP1.58
Rot. Bonds7

About (2S,3R,4R,5S,6R)-2-[4-fluoro-1-[[4-(3-hydroxypropyl)phenyl]methyl]-7-methylindol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-fluoro-1-[[4-(3-hydroxypropyl)phenyl]methyl]-7-methylindol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59380800) has the molecular formula C25H30FNO6 and a molecular weight of 459.51 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-fluoro-1-[[4-(3-hydroxypropyl)phenyl]methyl]-7-methylindol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-fluoro-1-[[4-(3-hydroxypropyl)phenyl]methyl]-7-methylindol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59380800
Molecular FormulaC25H30FNO6
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-fluoro-1-[[4-(3-hydroxypropyl)phenyl]methyl]-7-methylindol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc(F)c2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cn(Cc3ccc(CCCO)cc3)c12
InChIInChI=1S/C25H30FNO6/c1-14-4-9-18(26)20-17(25-24(32)23(31)22(30)19(13-29)33-25)12-27(21(14)20)11-16-7-5-15(6-8-16)3-2-10-28/h4-9,12,19,22-25,28-32H,2-3,10-11,13H2,1H3/t19-,22-,23+,24-,25+/m1/s1
InChIKeyJPOPVVZQXCVDSO-HKNOCEQDSA-N
XLogP1.58
TPSA115.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[4-fluoro-1-[[4-(3-hydroxypropyl)phenyl]methyl]-7-methylindol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-fluoro-1-[[4-(3-hydroxypropyl)phenyl]methyl]-7-methylindol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-fluoro-1-[[4-(3-hydroxypropyl)phenyl]methyl]-7-methylindol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59380800) is (2S,3R,4R,5S,6R)-2-[4-fluoro-1-[[4-(3-hydroxypropyl)phenyl]methyl]-7-methylindol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-fluoro-1-[[4-(3-hydroxypropyl)phenyl]methyl]-7-methylindol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-fluoro-1-[[4-(3-hydroxypropyl)phenyl]methyl]-7-methylindol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1ccc(F)c2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cn(Cc3ccc(CCCO)cc3)c12.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-fluoro-1-[[4-(3-hydroxypropyl)phenyl]methyl]-7-methylindol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JPOPVVZQXCVDSO-HKNOCEQDSA-N. The full InChI is InChI=1S/C25H30FNO6/c1-14-4-9-18(26)20-17(25-24(32)23(31)22(30)19(13-29)33-25)12-27(21(14)20)11-16-7-5-15(6-8-16)3-2-10-28/h4-9,12,19,22-25,28-32H,2-3,10-11,13H2,1H3/t19-,22-,23+,24-,25+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-fluoro-1-[[4-(3-hydroxypropyl)phenyl]methyl]-7-methylindol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-fluoro-1-[[4-(3-hydroxypropyl)phenyl]methyl]-7-methylindol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 459.51 g/mol, XLogP of 1.58, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-fluoro-1-[[4-(3-hydroxypropyl)phenyl]methyl]-7-methylindol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59380800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).