2-[2-(1H-indol-3-yl)ethoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

C21H29NO10 — CID 131752948

IUPAC2-[2-(1H-indol-3-yl)ethoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
SMILESOC1COC(OCC2OC(OCCc3c[nH]c4ccccc34)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C21H29NO10/c23-13-8-30-20(18(27)15(13)24)31-9-14-16(25)17(26)19(28)21(32-14)29-6-5-10-7-22-12-4-2-1-3-11(10)12/h1-4,7,13-28H,5-6,8-9H2
InChIKeyONVGARFWQRCLML-UHFFFAOYSA-N
MW455.46 g/mol
LogP-2.01
Rot. Bonds7

About 2-[2-(1H-indol-3-yl)ethoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

2-[2-(1H-indol-3-yl)ethoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol (PubChem CID 131752948) has the molecular formula C21H29NO10 and a molecular weight of 455.46 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
PubChem CID131752948
Molecular FormulaC21H29NO10
Molecular Weight455.46 g/mol
Exact Mass455.18
IUPAC Name2-[2-(1H-indol-3-yl)ethoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
SMILESOC1COC(OCC2OC(OCCc3c[nH]c4ccccc34)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C21H29NO10/c23-13-8-30-20(18(27)15(13)24)31-9-14-16(25)17(26)19(28)21(32-14)29-6-5-10-7-22-12-4-2-1-3-11(10)12/h1-4,7,13-28H,5-6,8-9H2
InChIKeyONVGARFWQRCLML-UHFFFAOYSA-N
XLogP-2.01
TPSA174.09 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 5-2.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)ethoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol (CID 131752948) is 2-[2-(1H-indol-3-yl)ethoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol is OC1COC(OCC2OC(OCCc3c[nH]c4ccccc34)C(O)C(O)C2O)C(O)C1O.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?
The InChIKey is ONVGARFWQRCLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO10/c23-13-8-30-20(18(27)15(13)24)31-9-14-16(25)17(26)19(28)21(32-14)29-6-5-10-7-22-12-4-2-1-3-11(10)12/h1-4,7,13-28H,5-6,8-9H2.
What are the key properties of 2-[2-(1H-indol-3-yl)ethoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?
2-[2-(1H-indol-3-yl)ethoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol has a molecular weight of 455.46 g/mol, XLogP of -2.01, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)ethoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 131752948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).