[3-(5-hydroxy-1H-indol-3-yl)-2-[(5-hydroxy-1H-indol-3-yl)methyl]propyl]phosphonic acid

C20H21N2O5P — CID 67588194

IUPAC[3-(5-hydroxy-1H-indol-3-yl)-2-[(5-hydroxy-1H-indol-3-yl)methyl]propyl]phosphonic acid
SMILESO=P(O)(O)CC(Cc1c[nH]c2ccc(O)cc12)Cc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C20H21N2O5P/c23-15-1-3-19-17(7-15)13(9-21-19)5-12(11-28(25,26)27)6-14-10-22-20-4-2-16(24)8-18(14)20/h1-4,7-10,12,21-24H,5-6,11H2,(H2,25,26,27)
InChIKeyXNUNMEQVWXVOAJ-UHFFFAOYSA-N
MW400.37 g/mol
LogP3.64
Rot. Bonds6

About [3-(5-hydroxy-1H-indol-3-yl)-2-[(5-hydroxy-1H-indol-3-yl)methyl]propyl]phosphonic acid

[3-(5-hydroxy-1H-indol-3-yl)-2-[(5-hydroxy-1H-indol-3-yl)methyl]propyl]phosphonic acid (PubChem CID 67588194) has the molecular formula C20H21N2O5P and a molecular weight of 400.37 g/mol. Its IUPAC name is [3-(5-hydroxy-1H-indol-3-yl)-2-[(5-hydroxy-1H-indol-3-yl)methyl]propyl]phosphonic acid.

Molecular Properties

Compound Name[3-(5-hydroxy-1H-indol-3-yl)-2-[(5-hydroxy-1H-indol-3-yl)methyl]propyl]phosphonic acid
PubChem CID67588194
Molecular FormulaC20H21N2O5P
Molecular Weight400.37 g/mol
Exact Mass400.12
IUPAC Name[3-(5-hydroxy-1H-indol-3-yl)-2-[(5-hydroxy-1H-indol-3-yl)methyl]propyl]phosphonic acid
SMILESO=P(O)(O)CC(Cc1c[nH]c2ccc(O)cc12)Cc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C20H21N2O5P/c23-15-1-3-19-17(7-15)13(9-21-19)5-12(11-28(25,26)27)6-14-10-22-20-4-2-16(24)8-18(14)20/h1-4,7-10,12,21-24H,5-6,11H2,(H2,25,26,27)
InChIKeyXNUNMEQVWXVOAJ-UHFFFAOYSA-N
XLogP3.64
TPSA129.57 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.37
LogP ≤ 53.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 15949127
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl fluoride
CID 144798694
3-(2,3-dimethylbut-3-enyl)-1H-indol-5-ol
CID 123400921
2-hydrazinyl-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 11218575
3-(5-hydroxy-1H-indol-3-yl)-N,2-dimethylpropanamide
CID 166672970
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-methylpropanoate
CID 66819072
methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 14288547
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516
ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
CID 145087532
ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
CID 145087627
3-[(2-hydroxyphenoxy)methyl]-1H-indol-5-ol
CID 117175071
3-propyl-1H-indol-5-ol
CID 15366338

Frequently Asked Questions

What is the IUPAC name of [3-(5-hydroxy-1H-indol-3-yl)-2-[(5-hydroxy-1H-indol-3-yl)methyl]propyl]phosphonic acid?
The IUPAC name of [3-(5-hydroxy-1H-indol-3-yl)-2-[(5-hydroxy-1H-indol-3-yl)methyl]propyl]phosphonic acid (CID 67588194) is [3-(5-hydroxy-1H-indol-3-yl)-2-[(5-hydroxy-1H-indol-3-yl)methyl]propyl]phosphonic acid.
What is the SMILES notation for [3-(5-hydroxy-1H-indol-3-yl)-2-[(5-hydroxy-1H-indol-3-yl)methyl]propyl]phosphonic acid?
The canonical SMILES for [3-(5-hydroxy-1H-indol-3-yl)-2-[(5-hydroxy-1H-indol-3-yl)methyl]propyl]phosphonic acid is O=P(O)(O)CC(Cc1c[nH]c2ccc(O)cc12)Cc1c[nH]c2ccc(O)cc12.
What is the InChIKey of [3-(5-hydroxy-1H-indol-3-yl)-2-[(5-hydroxy-1H-indol-3-yl)methyl]propyl]phosphonic acid?
The InChIKey is XNUNMEQVWXVOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N2O5P/c23-15-1-3-19-17(7-15)13(9-21-19)5-12(11-28(25,26)27)6-14-10-22-20-4-2-16(24)8-18(14)20/h1-4,7-10,12,21-24H,5-6,11H2,(H2,25,26,27).
What are the key properties of [3-(5-hydroxy-1H-indol-3-yl)-2-[(5-hydroxy-1H-indol-3-yl)methyl]propyl]phosphonic acid?
[3-(5-hydroxy-1H-indol-3-yl)-2-[(5-hydroxy-1H-indol-3-yl)methyl]propyl]phosphonic acid has a molecular weight of 400.37 g/mol, XLogP of 3.64, 6 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-hydroxy-1H-indol-3-yl)-2-[(5-hydroxy-1H-indol-3-yl)methyl]propyl]phosphonic acid is sourced from PubChem (CID 67588194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).