[3-[dihydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxymethanetriol

C15H20N2O6 — CID 177026608

IUPAC[3-[dihydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxymethanetriol
SMILESCN1CCCC1C(O)(O)c1c[nH]c2ccc(OC(O)(O)O)cc12
InChIInChI=1S/C15H20N2O6/c1-17-6-2-3-13(17)14(18,19)11-8-16-12-5-4-9(7-10(11)12)23-15(20,21)22/h4-5,7-8,13,16,18-22H,2-3,6H2,1H3
InChIKeyYFNIOGWWBIPSPP-UHFFFAOYSA-N
MW324.33 g/mol
LogP-0.63
Rot. Bonds4

About [3-[dihydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxymethanetriol

[3-[dihydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxymethanetriol (PubChem CID 177026608) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is [3-[dihydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxymethanetriol.

Molecular Properties

Compound Name[3-[dihydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxymethanetriol
PubChem CID177026608
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name[3-[dihydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxymethanetriol
SMILESCN1CCCC1C(O)(O)c1c[nH]c2ccc(OC(O)(O)O)cc12
InChIInChI=1S/C15H20N2O6/c1-17-6-2-3-13(17)14(18,19)11-8-16-12-5-4-9(7-10(11)12)23-15(20,21)22/h4-5,7-8,13,16,18-22H,2-3,6H2,1H3
InChIKeyYFNIOGWWBIPSPP-UHFFFAOYSA-N
XLogP-0.63
TPSA129.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.33
LogP ≤ 5-0.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[dihydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxymethanetriol?
The IUPAC name of [3-[dihydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxymethanetriol (CID 177026608) is [3-[dihydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxymethanetriol.
What is the SMILES notation for [3-[dihydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxymethanetriol?
The canonical SMILES for [3-[dihydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxymethanetriol is CN1CCCC1C(O)(O)c1c[nH]c2ccc(OC(O)(O)O)cc12.
What is the InChIKey of [3-[dihydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxymethanetriol?
The InChIKey is YFNIOGWWBIPSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-17-6-2-3-13(17)14(18,19)11-8-16-12-5-4-9(7-10(11)12)23-15(20,21)22/h4-5,7-8,13,16,18-22H,2-3,6H2,1H3.
What are the key properties of [3-[dihydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxymethanetriol?
[3-[dihydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxymethanetriol has a molecular weight of 324.33 g/mol, XLogP of -0.63, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[dihydroxy-(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]oxymethanetriol is sourced from PubChem (CID 177026608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).