2-[1-[hydroxy-[3-(1H-indol-3-yl)propyl]phosphoryl]heptyl]pentanedioic acid

C23H34NO6P — CID 54469039

IUPAC2-[1-[hydroxy-[3-(1H-indol-3-yl)propyl]phosphoryl]heptyl]pentanedioic acid
SMILESCCCCCCC(C(CCC(=O)O)C(=O)O)P(=O)(O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C23H34NO6P/c1-2-3-4-5-12-21(19(23(27)28)13-14-22(25)26)31(29,30)15-8-9-17-16-24-20-11-7-6-10-18(17)20/h6-7,10-11,16,19,21,24H,2-5,8-9,12-15H2,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyXGZPMDKVCVBMGK-UHFFFAOYSA-N
MW451.50 g/mol
LogP5.28
Rot. Bonds15

About 2-[1-[hydroxy-[3-(1H-indol-3-yl)propyl]phosphoryl]heptyl]pentanedioic acid

2-[1-[hydroxy-[3-(1H-indol-3-yl)propyl]phosphoryl]heptyl]pentanedioic acid (PubChem CID 54469039) has the molecular formula C23H34NO6P and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[1-[hydroxy-[3-(1H-indol-3-yl)propyl]phosphoryl]heptyl]pentanedioic acid.

Molecular Properties

Compound Name2-[1-[hydroxy-[3-(1H-indol-3-yl)propyl]phosphoryl]heptyl]pentanedioic acid
PubChem CID54469039
Molecular FormulaC23H34NO6P
Molecular Weight451.50 g/mol
Exact Mass451.21
IUPAC Name2-[1-[hydroxy-[3-(1H-indol-3-yl)propyl]phosphoryl]heptyl]pentanedioic acid
SMILESCCCCCCC(C(CCC(=O)O)C(=O)O)P(=O)(O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C23H34NO6P/c1-2-3-4-5-12-21(19(23(27)28)13-14-22(25)26)31(29,30)15-8-9-17-16-24-20-11-7-6-10-18(17)20/h6-7,10-11,16,19,21,24H,2-5,8-9,12-15H2,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyXGZPMDKVCVBMGK-UHFFFAOYSA-N
XLogP5.28
TPSA127.69 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[hydroxy(naphthalen-1-yl)phosphoryl]heptyl]pentanedioic acid
CID 19357811
3-heptyl-1H-indole
CID 15360907
N-benzyl-N-[2-(1H-indol-3-yl)ethyl]pentanamide
CID 42695889
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095
1H-indol-3-ol;octadecanoic acid
CID 22916327
2-amino-3-(1H-indol-3-yl)propanoic acid;octanoic acid
CID 66739290
2-hydroxy-N-[2-(1H-indol-3-yl)ethyl]pentadecanamide
CID 90754390
5-[2-(1H-indol-3-yl)ethylselanyl]pentanoic acid
CID 582674
3-[hydroxy(1H-indol-3-ylmethyl)phosphoryl]-2-methylpropanoic acid
CID 101354661
6-(1H-indol-3-yl)hexan-3-one
CID 58575746
N-benzyl-2-(1H-indol-3-yl)-N-methylethanamine;formaldehyde;propane;undecane
CID 143452594
1-(1H-indol-3-yl)hexan-3-one
CID 166814803

Frequently Asked Questions

What is the IUPAC name of 2-[1-[hydroxy-[3-(1H-indol-3-yl)propyl]phosphoryl]heptyl]pentanedioic acid?
The IUPAC name of 2-[1-[hydroxy-[3-(1H-indol-3-yl)propyl]phosphoryl]heptyl]pentanedioic acid (CID 54469039) is 2-[1-[hydroxy-[3-(1H-indol-3-yl)propyl]phosphoryl]heptyl]pentanedioic acid.
What is the SMILES notation for 2-[1-[hydroxy-[3-(1H-indol-3-yl)propyl]phosphoryl]heptyl]pentanedioic acid?
The canonical SMILES for 2-[1-[hydroxy-[3-(1H-indol-3-yl)propyl]phosphoryl]heptyl]pentanedioic acid is CCCCCCC(C(CCC(=O)O)C(=O)O)P(=O)(O)CCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-[1-[hydroxy-[3-(1H-indol-3-yl)propyl]phosphoryl]heptyl]pentanedioic acid?
The InChIKey is XGZPMDKVCVBMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34NO6P/c1-2-3-4-5-12-21(19(23(27)28)13-14-22(25)26)31(29,30)15-8-9-17-16-24-20-11-7-6-10-18(17)20/h6-7,10-11,16,19,21,24H,2-5,8-9,12-15H2,1H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[1-[hydroxy-[3-(1H-indol-3-yl)propyl]phosphoryl]heptyl]pentanedioic acid?
2-[1-[hydroxy-[3-(1H-indol-3-yl)propyl]phosphoryl]heptyl]pentanedioic acid has a molecular weight of 451.50 g/mol, XLogP of 5.28, 15 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[hydroxy-[3-(1H-indol-3-yl)propyl]phosphoryl]heptyl]pentanedioic acid is sourced from PubChem (CID 54469039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).