(2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4,6-difluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H25F2NO5 — CID 24759837

IUPAC(2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4,6-difluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(F)cc(F)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H25F2NO5/c25-16-8-17(26)20-15(7-12-1-3-13(4-2-12)14-5-6-14)10-27(18(20)9-16)24-23(31)22(30)21(29)19(11-28)32-24/h1-4,8-10,14,19,21-24,28-31H,5-7,11H2/t19-,21-,22+,23-,24-/m1/s1
InChIKeyUTFVDMCHZXTLTA-PFKOEMKTSA-N
MW445.46 g/mol
LogP2.36
Rot. Bonds5

About (2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4,6-difluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4,6-difluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 24759837) has the molecular formula C24H25F2NO5 and a molecular weight of 445.46 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4,6-difluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4,6-difluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID24759837
Molecular FormulaC24H25F2NO5
Molecular Weight445.46 g/mol
Exact Mass445.17
IUPAC Name(2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4,6-difluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(F)cc(F)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H25F2NO5/c25-16-8-17(26)20-15(7-12-1-3-13(4-2-12)14-5-6-14)10-27(18(20)9-16)24-23(31)22(30)21(29)19(11-28)32-24/h1-4,8-10,14,19,21-24,28-31H,5-7,11H2/t19-,21-,22+,23-,24-/m1/s1
InChIKeyUTFVDMCHZXTLTA-PFKOEMKTSA-N
XLogP2.36
TPSA95.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4,6-difluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4,6-difluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 24759837) is (2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4,6-difluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4,6-difluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4,6-difluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(F)cc(F)cc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4,6-difluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UTFVDMCHZXTLTA-PFKOEMKTSA-N. The full InChI is InChI=1S/C24H25F2NO5/c25-16-8-17(26)20-15(7-12-1-3-13(4-2-12)14-5-6-14)10-27(18(20)9-16)24-23(31)22(30)21(29)19(11-28)32-24/h1-4,8-10,14,19,21-24,28-31H,5-7,11H2/t19-,21-,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4,6-difluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4,6-difluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 445.46 g/mol, XLogP of 2.36, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4,6-difluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 24759837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).