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

C23H25NO4 — CID 70692890

IUPAC(2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@H](c2cn(Cc3ccc(C4CC4)cc3)c3ccccc23)OC[C@H]1O
InChIInChI=1S/C23H25NO4/c25-20-13-28-23(22(27)21(20)26)18-12-24(19-4-2-1-3-17(18)19)11-14-5-7-15(8-6-14)16-9-10-16/h1-8,12,16,20-23,25-27H,9-11,13H2/t20-,21+,22-,23+/m1/s1
InChIKeyKWHMRNGXOWLPAR-ACESQOTJSA-N
MW379.46 g/mol
LogP2.72
Rot. Bonds4

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

(2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol (PubChem CID 70692890) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol
PubChem CID70692890
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name(2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@H](c2cn(Cc3ccc(C4CC4)cc3)c3ccccc23)OC[C@H]1O
InChIInChI=1S/C23H25NO4/c25-20-13-28-23(22(27)21(20)26)18-12-24(19-4-2-1-3-17(18)19)11-14-5-7-15(8-6-14)16-9-10-16/h1-8,12,16,20-23,25-27H,9-11,13H2/t20-,21+,22-,23+/m1/s1
InChIKeyKWHMRNGXOWLPAR-ACESQOTJSA-N
XLogP2.72
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol (CID 70692890) is (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol is O[C@@H]1[C@@H](O)[C@H](c2cn(Cc3ccc(C4CC4)cc3)c3ccccc23)OC[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol?
The InChIKey is KWHMRNGXOWLPAR-ACESQOTJSA-N. The full InChI is InChI=1S/C23H25NO4/c25-20-13-28-23(22(27)21(20)26)18-12-24(19-4-2-1-3-17(18)19)11-14-5-7-15(8-6-14)16-9-10-16/h1-8,12,16,20-23,25-27H,9-11,13H2/t20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol has a molecular weight of 379.46 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol is sourced from PubChem (CID 70692890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).