2-[hydroxy-[1-(1H-indol-3-yl)ethyl]phosphoryl]oxypentanedioic acid

C15H18NO7P — CID 18472790

IUPAC2-[hydroxy-[1-(1H-indol-3-yl)ethyl]phosphoryl]oxypentanedioic acid
SMILESCC(c1c[nH]c2ccccc12)P(=O)(O)OC(CCC(=O)O)C(=O)O
InChIInChI=1S/C15H18NO7P/c1-9(11-8-16-12-5-3-2-4-10(11)12)24(21,22)23-13(15(19)20)6-7-14(17)18/h2-5,8-9,13,16H,6-7H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyZZJMHXXFXWEKJV-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.75
Rot. Bonds8

About 2-[hydroxy-[1-(1H-indol-3-yl)ethyl]phosphoryl]oxypentanedioic acid

2-[hydroxy-[1-(1H-indol-3-yl)ethyl]phosphoryl]oxypentanedioic acid (PubChem CID 18472790) has the molecular formula C15H18NO7P and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-[hydroxy-[1-(1H-indol-3-yl)ethyl]phosphoryl]oxypentanedioic acid.

Molecular Properties

Compound Name2-[hydroxy-[1-(1H-indol-3-yl)ethyl]phosphoryl]oxypentanedioic acid
PubChem CID18472790
Molecular FormulaC15H18NO7P
Molecular Weight355.28 g/mol
Exact Mass355.08
IUPAC Name2-[hydroxy-[1-(1H-indol-3-yl)ethyl]phosphoryl]oxypentanedioic acid
SMILESCC(c1c[nH]c2ccccc12)P(=O)(O)OC(CCC(=O)O)C(=O)O
InChIInChI=1S/C15H18NO7P/c1-9(11-8-16-12-5-3-2-4-10(11)12)24(21,22)23-13(15(19)20)6-7-14(17)18/h2-5,8-9,13,16H,6-7H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyZZJMHXXFXWEKJV-UHFFFAOYSA-N
XLogP2.75
TPSA136.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-4-(1H-indol-3-yl)butanoic acid
CID 82614837
8,8-bis(1H-indol-3-yl)octanoic acid
CID 66986806
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
3-(1H-indol-3-yl)pentanoic acid
CID 12616752
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864
2-(1H-indol-3-yl)-3-methylbutanedioic acid
CID 57149405
2-(1H-indol-3-yl)butanedioic acid
CID 588708
(3R)-3-(1H-indol-3-yl)butan-1-ol
CID 93483686
5-fluoro-3-(1H-indol-3-yl)pentanoic acid
CID 175501351
3-[hydroxy(1H-indol-3-ylmethyl)phosphoryl]-2-methylpropanoic acid
CID 101354661
(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid
CID 118796912
4-(5-methoxy-1H-indol-3-yl)pentanoic acid
CID 115420787

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[1-(1H-indol-3-yl)ethyl]phosphoryl]oxypentanedioic acid?
The IUPAC name of 2-[hydroxy-[1-(1H-indol-3-yl)ethyl]phosphoryl]oxypentanedioic acid (CID 18472790) is 2-[hydroxy-[1-(1H-indol-3-yl)ethyl]phosphoryl]oxypentanedioic acid.
What is the SMILES notation for 2-[hydroxy-[1-(1H-indol-3-yl)ethyl]phosphoryl]oxypentanedioic acid?
The canonical SMILES for 2-[hydroxy-[1-(1H-indol-3-yl)ethyl]phosphoryl]oxypentanedioic acid is CC(c1c[nH]c2ccccc12)P(=O)(O)OC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[hydroxy-[1-(1H-indol-3-yl)ethyl]phosphoryl]oxypentanedioic acid?
The InChIKey is ZZJMHXXFXWEKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NO7P/c1-9(11-8-16-12-5-3-2-4-10(11)12)24(21,22)23-13(15(19)20)6-7-14(17)18/h2-5,8-9,13,16H,6-7H2,1H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[hydroxy-[1-(1H-indol-3-yl)ethyl]phosphoryl]oxypentanedioic acid?
2-[hydroxy-[1-(1H-indol-3-yl)ethyl]phosphoryl]oxypentanedioic acid has a molecular weight of 355.28 g/mol, XLogP of 2.75, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[1-(1H-indol-3-yl)ethyl]phosphoryl]oxypentanedioic acid is sourced from PubChem (CID 18472790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).