(2S,3S,4S,5R)-6-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C36H42N2O9 — CID 18731768

IUPAC(2S,3S,4S,5R)-6-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc12
InChIInChI=1S/C36H42N2O9/c1-22-28-20-27(46-36-33(42)31(40)32(41)34(47-36)35(43)44)14-15-29(28)38(30(22)24-8-10-25(39)11-9-24)21-23-6-12-26(13-7-23)45-19-18-37-16-4-2-3-5-17-37/h6-15,20,31-34,36,39-42H,2-5,16-19,21H2,1H3,(H,43,44)/t31-,32-,33+,34-,36?/m0/s1
InChIKeyPAAXRVKIJQNQMY-URWFOLCESA-N
MW646.74 g/mol
LogP3.90
Rot. Bonds10

About (2S,3S,4S,5R)-6-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 18731768) has the molecular formula C36H42N2O9 and a molecular weight of 646.74 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID18731768
Molecular FormulaC36H42N2O9
Molecular Weight646.74 g/mol
Exact Mass646.29
IUPAC Name(2S,3S,4S,5R)-6-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc12
InChIInChI=1S/C36H42N2O9/c1-22-28-20-27(46-36-33(42)31(40)32(41)34(47-36)35(43)44)14-15-29(28)38(30(22)24-8-10-25(39)11-9-24)21-23-6-12-26(13-7-23)45-19-18-37-16-4-2-3-5-17-37/h6-15,20,31-34,36,39-42H,2-5,16-19,21H2,1H3,(H,43,44)/t31-,32-,33+,34-,36?/m0/s1
InChIKeyPAAXRVKIJQNQMY-URWFOLCESA-N
XLogP3.90
TPSA154.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.74
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4S,5R)-6-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 18731768) is (2S,3S,4S,5R)-6-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc12.
What is the InChIKey of (2S,3S,4S,5R)-6-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is PAAXRVKIJQNQMY-URWFOLCESA-N. The full InChI is InChI=1S/C36H42N2O9/c1-22-28-20-27(46-36-33(42)31(40)32(41)34(47-36)35(43)44)14-15-29(28)38(30(22)24-8-10-25(39)11-9-24)21-23-6-12-26(13-7-23)45-19-18-37-16-4-2-3-5-17-37/h6-15,20,31-34,36,39-42H,2-5,16-19,21H2,1H3,(H,43,44)/t31-,32-,33+,34-,36?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 646.74 g/mol, XLogP of 3.90, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 18731768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).