(2S,3R,4S,5S,6R)-2-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylindol-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C25H29NO7 — CID 11419680

IUPAC(2S,3R,4S,5S,6R)-2-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylindol-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCn1cc(CCc2ccc3c(c2)CCO3)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21
InChIInChI=1S/C25H29NO7/c1-26-12-16(7-5-14-6-8-18-15(11-14)9-10-31-18)21-17(26)3-2-4-19(21)32-25-24(30)23(29)22(28)20(13-27)33-25/h2-4,6,8,11-12,20,22-25,27-30H,5,7,9-10,13H2,1H3/t20-,22-,23+,24-,25-/m1/s1
InChIKeyWCDHDALKRYVAPN-PRDVQWLOSA-N
MW455.51 g/mol
LogP1.08
Rot. Bonds6

About (2S,3R,4S,5S,6R)-2-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylindol-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylindol-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11419680) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylindol-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylindol-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11419680
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Name(2S,3R,4S,5S,6R)-2-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylindol-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCn1cc(CCc2ccc3c(c2)CCO3)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21
InChIInChI=1S/C25H29NO7/c1-26-12-16(7-5-14-6-8-18-15(11-14)9-10-31-18)21-17(26)3-2-4-19(21)32-25-24(30)23(29)22(28)20(13-27)33-25/h2-4,6,8,11-12,20,22-25,27-30H,5,7,9-10,13H2,1H3/t20-,22-,23+,24-,25-/m1/s1
InChIKeyWCDHDALKRYVAPN-PRDVQWLOSA-N
XLogP1.08
TPSA113.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S,5S,6R)-2-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylindol-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylindol-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylindol-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11419680) is (2S,3R,4S,5S,6R)-2-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylindol-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylindol-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylindol-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is Cn1cc(CCc2ccc3c(c2)CCO3)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylindol-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WCDHDALKRYVAPN-PRDVQWLOSA-N. The full InChI is InChI=1S/C25H29NO7/c1-26-12-16(7-5-14-6-8-18-15(11-14)9-10-31-18)21-17(26)3-2-4-19(21)32-25-24(30)23(29)22(28)20(13-27)33-25/h2-4,6,8,11-12,20,22-25,27-30H,5,7,9-10,13H2,1H3/t20-,22-,23+,24-,25-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylindol-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylindol-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 455.51 g/mol, XLogP of 1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylindol-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11419680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).