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

C21H23NO5 — CID 70696980

IUPAC(2S,3R,4S,5R)-2-[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)c3ccccc32)cc1
InChIInChI=1S/C21H23NO5/c1-26-14-8-6-13(7-9-14)10-22-11-16(15-4-2-3-5-17(15)22)21-20(25)19(24)18(23)12-27-21/h2-9,11,18-21,23-25H,10,12H2,1H3/t18-,19+,20-,21+/m1/s1
InChIKeyDUYDTKXPRPDODV-MHTWAQMVSA-N
MW369.42 g/mol
LogP1.85
Rot. Bonds4

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

(2S,3R,4S,5R)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol (PubChem CID 70696980) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol
PubChem CID70696980
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(2S,3R,4S,5R)-2-[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)c3ccccc32)cc1
InChIInChI=1S/C21H23NO5/c1-26-14-8-6-13(7-9-14)10-22-11-16(15-4-2-3-5-17(15)22)21-20(25)19(24)18(23)12-27-21/h2-9,11,18-21,23-25H,10,12H2,1H3/t18-,19+,20-,21+/m1/s1
InChIKeyDUYDTKXPRPDODV-MHTWAQMVSA-N
XLogP1.85
TPSA84.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.85
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-[1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol (CID 70696980) is (2S,3R,4S,5R)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[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)c3ccccc32)cc1.
What is the InChIKey of (2S,3R,4S,5R)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol?
The InChIKey is DUYDTKXPRPDODV-MHTWAQMVSA-N. The full InChI is InChI=1S/C21H23NO5/c1-26-14-8-6-13(7-9-14)10-22-11-16(15-4-2-3-5-17(15)22)21-20(25)19(24)18(23)12-27-21/h2-9,11,18-21,23-25H,10,12H2,1H3/t18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol has a molecular weight of 369.42 g/mol, XLogP of 1.85, 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-[1-[(4-methoxyphenyl)methyl]indol-3-yl]oxane-3,4,5-triol is sourced from PubChem (CID 70696980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).