2-[hydroxy-[(3-hydroxyphenyl)methylamino]methyl]-1H-indol-5-ol

C16H16N2O3 — CID 162186838

IUPAC2-[hydroxy-[(3-hydroxyphenyl)methylamino]methyl]-1H-indol-5-ol
SMILESOc1cccc(CNC(O)c2cc3cc(O)ccc3[nH]2)c1
InChIInChI=1S/C16H16N2O3/c19-12-3-1-2-10(6-12)9-17-16(21)15-8-11-7-13(20)4-5-14(11)18-15/h1-8,16-21H,9H2
InChIKeyZPTMHKBIFYULMH-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.36
Rot. Bonds4

About 2-[hydroxy-[(3-hydroxyphenyl)methylamino]methyl]-1H-indol-5-ol

2-[hydroxy-[(3-hydroxyphenyl)methylamino]methyl]-1H-indol-5-ol (PubChem CID 162186838) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-[hydroxy-[(3-hydroxyphenyl)methylamino]methyl]-1H-indol-5-ol.

Molecular Properties

Compound Name2-[hydroxy-[(3-hydroxyphenyl)methylamino]methyl]-1H-indol-5-ol
PubChem CID162186838
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name2-[hydroxy-[(3-hydroxyphenyl)methylamino]methyl]-1H-indol-5-ol
SMILESOc1cccc(CNC(O)c2cc3cc(O)ccc3[nH]2)c1
InChIInChI=1S/C16H16N2O3/c19-12-3-1-2-10(6-12)9-17-16(21)15-8-11-7-13(20)4-5-14(11)18-15/h1-8,16-21H,9H2
InChIKeyZPTMHKBIFYULMH-UHFFFAOYSA-N
XLogP2.36
TPSA88.51 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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 2-[hydroxy-[(3-hydroxyphenyl)methylamino]methyl]-1H-indol-5-ol?
The IUPAC name of 2-[hydroxy-[(3-hydroxyphenyl)methylamino]methyl]-1H-indol-5-ol (CID 162186838) is 2-[hydroxy-[(3-hydroxyphenyl)methylamino]methyl]-1H-indol-5-ol.
What is the SMILES notation for 2-[hydroxy-[(3-hydroxyphenyl)methylamino]methyl]-1H-indol-5-ol?
The canonical SMILES for 2-[hydroxy-[(3-hydroxyphenyl)methylamino]methyl]-1H-indol-5-ol is Oc1cccc(CNC(O)c2cc3cc(O)ccc3[nH]2)c1.
What is the InChIKey of 2-[hydroxy-[(3-hydroxyphenyl)methylamino]methyl]-1H-indol-5-ol?
The InChIKey is ZPTMHKBIFYULMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c19-12-3-1-2-10(6-12)9-17-16(21)15-8-11-7-13(20)4-5-14(11)18-15/h1-8,16-21H,9H2.
What are the key properties of 2-[hydroxy-[(3-hydroxyphenyl)methylamino]methyl]-1H-indol-5-ol?
2-[hydroxy-[(3-hydroxyphenyl)methylamino]methyl]-1H-indol-5-ol has a molecular weight of 284.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(3-hydroxyphenyl)methylamino]methyl]-1H-indol-5-ol is sourced from PubChem (CID 162186838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).