(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-methyl-3-(3-oxoindol-2-yl)-1H-indol-6-yl]oxy]oxane-2-carboxylic acid

C23H20N2O9 — CID 135515594

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-methyl-3-(3-oxoindol-2-yl)-1H-indol-6-yl]oxy]oxane-2-carboxylic acid
SMILESCc1cc2c(C3=Nc4ccccc4C3=O)c(O)[nH]c2cc1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H20N2O9/c1-8-6-10-12(7-13(8)33-23-19(29)17(27)18(28)20(34-23)22(31)32)25-21(30)14(10)15-16(26)9-4-2-3-5-11(9)24-15/h2-7,17-20,23,25,27-30H,1H3,(H,31,32)/t17-,18-,19+,20-,23?/m0/s1
InChIKeyNURCPEFDPDINNS-KTQJQPAOSA-N
MW468.42 g/mol
LogP0.77
Rot. Bonds4

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-methyl-3-(3-oxoindol-2-yl)-1H-indol-6-yl]oxy]oxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-methyl-3-(3-oxoindol-2-yl)-1H-indol-6-yl]oxy]oxane-2-carboxylic acid (PubChem CID 135515594) has the molecular formula C23H20N2O9 and a molecular weight of 468.42 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-methyl-3-(3-oxoindol-2-yl)-1H-indol-6-yl]oxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-methyl-3-(3-oxoindol-2-yl)-1H-indol-6-yl]oxy]oxane-2-carboxylic acid
PubChem CID135515594
Molecular FormulaC23H20N2O9
Molecular Weight468.42 g/mol
Exact Mass468.12
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-methyl-3-(3-oxoindol-2-yl)-1H-indol-6-yl]oxy]oxane-2-carboxylic acid
SMILESCc1cc2c(C3=Nc4ccccc4C3=O)c(O)[nH]c2cc1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H20N2O9/c1-8-6-10-12(7-13(8)33-23-19(29)17(27)18(28)20(34-23)22(31)32)25-21(30)14(10)15-16(26)9-4-2-3-5-11(9)24-15/h2-7,17-20,23,25,27-30H,1H3,(H,31,32)/t17-,18-,19+,20-,23?/m0/s1
InChIKeyNURCPEFDPDINNS-KTQJQPAOSA-N
XLogP0.77
TPSA181.90 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.42
LogP ≤ 50.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-methyl-3-(3-oxoindol-2-yl)-1H-indol-6-yl]oxy]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-methyl-3-(3-oxoindol-2-yl)-1H-indol-6-yl]oxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-methyl-3-(3-oxoindol-2-yl)-1H-indol-6-yl]oxy]oxane-2-carboxylic acid (CID 135515594) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-methyl-3-(3-oxoindol-2-yl)-1H-indol-6-yl]oxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-methyl-3-(3-oxoindol-2-yl)-1H-indol-6-yl]oxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-methyl-3-(3-oxoindol-2-yl)-1H-indol-6-yl]oxy]oxane-2-carboxylic acid is Cc1cc2c(C3=Nc4ccccc4C3=O)c(O)[nH]c2cc1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-methyl-3-(3-oxoindol-2-yl)-1H-indol-6-yl]oxy]oxane-2-carboxylic acid?
The InChIKey is NURCPEFDPDINNS-KTQJQPAOSA-N. The full InChI is InChI=1S/C23H20N2O9/c1-8-6-10-12(7-13(8)33-23-19(29)17(27)18(28)20(34-23)22(31)32)25-21(30)14(10)15-16(26)9-4-2-3-5-11(9)24-15/h2-7,17-20,23,25,27-30H,1H3,(H,31,32)/t17-,18-,19+,20-,23?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-methyl-3-(3-oxoindol-2-yl)-1H-indol-6-yl]oxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-methyl-3-(3-oxoindol-2-yl)-1H-indol-6-yl]oxy]oxane-2-carboxylic acid has a molecular weight of 468.42 g/mol, XLogP of 0.77, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-methyl-3-(3-oxoindol-2-yl)-1H-indol-6-yl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 135515594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).