1-hydroxy-3-[2-(methylamino)ethyl]indole-2,4,5,6-tetrol

C11H14N2O5 — CID 175086037

IUPAC1-hydroxy-3-[2-(methylamino)ethyl]indole-2,4,5,6-tetrol
SMILESCNCCc1c(O)n(O)c2cc(O)c(O)c(O)c12
InChIInChI=1S/C11H14N2O5/c1-12-3-2-5-8-6(13(18)11(5)17)4-7(14)9(15)10(8)16/h4,12,14-18H,2-3H2,1H3
InChIKeyJRVDXTHYSAVAMF-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.46
Rot. Bonds3

About 1-hydroxy-3-[2-(methylamino)ethyl]indole-2,4,5,6-tetrol

1-hydroxy-3-[2-(methylamino)ethyl]indole-2,4,5,6-tetrol (PubChem CID 175086037) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 1-hydroxy-3-[2-(methylamino)ethyl]indole-2,4,5,6-tetrol.

Molecular Properties

Compound Name1-hydroxy-3-[2-(methylamino)ethyl]indole-2,4,5,6-tetrol
PubChem CID175086037
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name1-hydroxy-3-[2-(methylamino)ethyl]indole-2,4,5,6-tetrol
SMILESCNCCc1c(O)n(O)c2cc(O)c(O)c(O)c12
InChIInChI=1S/C11H14N2O5/c1-12-3-2-5-8-6(13(18)11(5)17)4-7(14)9(15)10(8)16/h4,12,14-18H,2-3H2,1H3
InChIKeyJRVDXTHYSAVAMF-UHFFFAOYSA-N
XLogP0.46
TPSA118.11 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.24
LogP ≤ 50.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminoethyl)-1H-indole-5,6-diol
CID 21163
9H-carbazole-2,3,6,7-tetrol
CID 5328663
3-(2-aminoethyl)-4-methyl-1H-indole-5,6-diol
CID 126167
4,5-Dihydroxytryptamine
CID 179537
2-Methyl-1H-indole-5,6-diol
CID 13841899
Serotonin phosphate
CID 129788535
2,3,4-trimethyl-1H-indole-5,6-diol
CID 266595
5,6-Dihydroxytryptamine sulphate
CID 129718393
5,6-Dihydroxytryptamine hydrochloride
CID 129719073
Trihydroxy methylindole
CID 129850517
3-(2-aminopropyl)-1H-indole-5,6-diol
CID 187881
6-Fluoro-9H-carbazole-2,3,4-triol
CID 171714942

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[2-(methylamino)ethyl]indole-2,4,5,6-tetrol?
The IUPAC name of 1-hydroxy-3-[2-(methylamino)ethyl]indole-2,4,5,6-tetrol (CID 175086037) is 1-hydroxy-3-[2-(methylamino)ethyl]indole-2,4,5,6-tetrol.
What is the SMILES notation for 1-hydroxy-3-[2-(methylamino)ethyl]indole-2,4,5,6-tetrol?
The canonical SMILES for 1-hydroxy-3-[2-(methylamino)ethyl]indole-2,4,5,6-tetrol is CNCCc1c(O)n(O)c2cc(O)c(O)c(O)c12.
What is the InChIKey of 1-hydroxy-3-[2-(methylamino)ethyl]indole-2,4,5,6-tetrol?
The InChIKey is JRVDXTHYSAVAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-12-3-2-5-8-6(13(18)11(5)17)4-7(14)9(15)10(8)16/h4,12,14-18H,2-3H2,1H3.
What are the key properties of 1-hydroxy-3-[2-(methylamino)ethyl]indole-2,4,5,6-tetrol?
1-hydroxy-3-[2-(methylamino)ethyl]indole-2,4,5,6-tetrol has a molecular weight of 254.24 g/mol, XLogP of 0.46, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[2-(methylamino)ethyl]indole-2,4,5,6-tetrol is sourced from PubChem (CID 175086037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).