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

C24H26FNO5 — CID 174238471

IUPAC(2S,3S,4S,5R)-4-[3-[(4-cyclopropylphenyl)methyl]-4-fluoroindol-1-yl]-2-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@@H]1OC[C@@H](O)[C@@](O)(n2cc(Cc3ccc(C4CC4)cc3)c3c(F)cccc32)[C@H]1O
InChIInChI=1S/C24H26FNO5/c25-18-2-1-3-19-22(18)17(10-14-4-6-15(7-5-14)16-8-9-16)11-26(19)24(30)21(28)13-31-20(12-27)23(24)29/h1-7,11,16,20-21,23,27-30H,8-10,12-13H2/t20-,21+,23-,24-/m0/s1
InChIKeyXMQDWARTUYFDQH-DVKRWUGUSA-N
MW427.47 g/mol
LogP2.01
Rot. Bonds5

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

(2S,3S,4S,5R)-4-[3-[(4-cyclopropylphenyl)methyl]-4-fluoroindol-1-yl]-2-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 174238471) has the molecular formula C24H26FNO5 and a molecular weight of 427.47 g/mol. Its IUPAC name is (2S,3S,4S,5R)-4-[3-[(4-cyclopropylphenyl)methyl]-4-fluoroindol-1-yl]-2-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-4-[3-[(4-cyclopropylphenyl)methyl]-4-fluoroindol-1-yl]-2-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID174238471
Molecular FormulaC24H26FNO5
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name(2S,3S,4S,5R)-4-[3-[(4-cyclopropylphenyl)methyl]-4-fluoroindol-1-yl]-2-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@@H]1OC[C@@H](O)[C@@](O)(n2cc(Cc3ccc(C4CC4)cc3)c3c(F)cccc32)[C@H]1O
InChIInChI=1S/C24H26FNO5/c25-18-2-1-3-19-22(18)17(10-14-4-6-15(7-5-14)16-8-9-16)11-26(19)24(30)21(28)13-31-20(12-27)23(24)29/h1-7,11,16,20-21,23,27-30H,8-10,12-13H2/t20-,21+,23-,24-/m0/s1
InChIKeyXMQDWARTUYFDQH-DVKRWUGUSA-N
XLogP2.01
TPSA95.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-4-[3-[(4-cyclopropylphenyl)methyl]-4-fluoroindol-1-yl]-2-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5R)-4-[3-[(4-cyclopropylphenyl)methyl]-4-fluoroindol-1-yl]-2-(hydroxymethyl)oxane-3,4,5-triol (CID 174238471) is (2S,3S,4S,5R)-4-[3-[(4-cyclopropylphenyl)methyl]-4-fluoroindol-1-yl]-2-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5R)-4-[3-[(4-cyclopropylphenyl)methyl]-4-fluoroindol-1-yl]-2-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5R)-4-[3-[(4-cyclopropylphenyl)methyl]-4-fluoroindol-1-yl]-2-(hydroxymethyl)oxane-3,4,5-triol is OC[C@@H]1OC[C@@H](O)[C@@](O)(n2cc(Cc3ccc(C4CC4)cc3)c3c(F)cccc32)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-4-[3-[(4-cyclopropylphenyl)methyl]-4-fluoroindol-1-yl]-2-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XMQDWARTUYFDQH-DVKRWUGUSA-N. The full InChI is InChI=1S/C24H26FNO5/c25-18-2-1-3-19-22(18)17(10-14-4-6-15(7-5-14)16-8-9-16)11-26(19)24(30)21(28)13-31-20(12-27)23(24)29/h1-7,11,16,20-21,23,27-30H,8-10,12-13H2/t20-,21+,23-,24-/m0/s1.
What are the key properties of (2S,3S,4S,5R)-4-[3-[(4-cyclopropylphenyl)methyl]-4-fluoroindol-1-yl]-2-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4S,5R)-4-[3-[(4-cyclopropylphenyl)methyl]-4-fluoroindol-1-yl]-2-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 427.47 g/mol, XLogP of 2.01, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-4-[3-[(4-cyclopropylphenyl)methyl]-4-fluoroindol-1-yl]-2-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 174238471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).