(2S,3R,4S,5R)-2-[7-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol

C21H22FNO5 — CID 70686571

IUPAC(2S,3R,4S,5R)-2-[7-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol
SMILESCOc1ccc(Cn2cc([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(F)c32)cc1
InChIInChI=1S/C21H22FNO5/c1-27-13-7-5-12(6-8-13)9-23-10-15(14-3-2-4-16(22)18(14)23)21-20(26)19(25)17(24)11-28-21/h2-8,10,17,19-21,24-26H,9,11H2,1H3/t17-,19+,20-,21+/m1/s1
InChIKeyPZZGKXJPYOGYAL-PMXSJFBMSA-N
MW387.41 g/mol
LogP1.99
Rot. Bonds4

About (2S,3R,4S,5R)-2-[7-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol

(2S,3R,4S,5R)-2-[7-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol (PubChem CID 70686571) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[7-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[7-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol
PubChem CID70686571
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Name(2S,3R,4S,5R)-2-[7-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol
SMILESCOc1ccc(Cn2cc([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(F)c32)cc1
InChIInChI=1S/C21H22FNO5/c1-27-13-7-5-12(6-8-13)9-23-10-15(14-3-2-4-16(22)18(14)23)21-20(26)19(25)17(24)11-28-21/h2-8,10,17,19-21,24-26H,9,11H2,1H3/t17-,19+,20-,21+/m1/s1
InChIKeyPZZGKXJPYOGYAL-PMXSJFBMSA-N
XLogP1.99
TPSA84.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[7-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[7-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol (CID 70686571) is (2S,3R,4S,5R)-2-[7-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[7-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[7-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol is COc1ccc(Cn2cc([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(F)c32)cc1.
What is the InChIKey of (2S,3R,4S,5R)-2-[7-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol?
The InChIKey is PZZGKXJPYOGYAL-PMXSJFBMSA-N. The full InChI is InChI=1S/C21H22FNO5/c1-27-13-7-5-12(6-8-13)9-23-10-15(14-3-2-4-16(22)18(14)23)21-20(26)19(25)17(24)11-28-21/h2-8,10,17,19-21,24-26H,9,11H2,1H3/t17-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[7-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[7-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol has a molecular weight of 387.41 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[7-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol is sourced from PubChem (CID 70686571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).