3-[1-benzyl-2-ethyl-3-(2-oxopropyl)indol-5-yl]oxypropylphosphonic acid

C23H28NO5P — CID 20667723

IUPAC3-[1-benzyl-2-ethyl-3-(2-oxopropyl)indol-5-yl]oxypropylphosphonic acid
SMILESCCc1c(CC(C)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C23H28NO5P/c1-3-22-20(14-17(2)25)21-15-19(29-12-7-13-30(26,27)28)10-11-23(21)24(22)16-18-8-5-4-6-9-18/h4-6,8-11,15H,3,7,12-14,16H2,1-2H3,(H2,26,27,28)
InChIKeyCBSQTRPZWPDVTP-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.33
Rot. Bonds10

About 3-[1-benzyl-2-ethyl-3-(2-oxopropyl)indol-5-yl]oxypropylphosphonic acid

3-[1-benzyl-2-ethyl-3-(2-oxopropyl)indol-5-yl]oxypropylphosphonic acid (PubChem CID 20667723) has the molecular formula C23H28NO5P and a molecular weight of 429.45 g/mol. Its IUPAC name is 3-[1-benzyl-2-ethyl-3-(2-oxopropyl)indol-5-yl]oxypropylphosphonic acid.

Molecular Properties

Compound Name3-[1-benzyl-2-ethyl-3-(2-oxopropyl)indol-5-yl]oxypropylphosphonic acid
PubChem CID20667723
Molecular FormulaC23H28NO5P
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Name3-[1-benzyl-2-ethyl-3-(2-oxopropyl)indol-5-yl]oxypropylphosphonic acid
SMILESCCc1c(CC(C)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C23H28NO5P/c1-3-22-20(14-17(2)25)21-15-19(29-12-7-13-30(26,27)28)10-11-23(21)24(22)16-18-8-5-4-6-9-18/h4-6,8-11,15H,3,7,12-14,16H2,1-2H3,(H2,26,27,28)
InChIKeyCBSQTRPZWPDVTP-UHFFFAOYSA-N
XLogP4.33
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid
CID 10623151
2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxymethyl]benzoic acid
CID 10623063
2-(1-benzyl-5-cyclopentyloxy-2-ethylindol-3-yl)acetohydrazide
CID 15837958
2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid
CID 21191884
2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetamide
CID 10688272
5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid
CID 10620653
ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate
CID 10550211
1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid
CID 22311809
4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylbutanoic acid
CID 10573634
methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate
CID 10573508
methyl 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindole-5-carbonyl]benzoate
CID 67727130
3-[3-(aminomethyl)-1-benzyl-2-methylindol-5-yl]oxypropoxy-hydroxy-oxophosphanium
CID 173270913

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzyl-2-ethyl-3-(2-oxopropyl)indol-5-yl]oxypropylphosphonic acid?
The IUPAC name of 3-[1-benzyl-2-ethyl-3-(2-oxopropyl)indol-5-yl]oxypropylphosphonic acid (CID 20667723) is 3-[1-benzyl-2-ethyl-3-(2-oxopropyl)indol-5-yl]oxypropylphosphonic acid.
What is the SMILES notation for 3-[1-benzyl-2-ethyl-3-(2-oxopropyl)indol-5-yl]oxypropylphosphonic acid?
The canonical SMILES for 3-[1-benzyl-2-ethyl-3-(2-oxopropyl)indol-5-yl]oxypropylphosphonic acid is CCc1c(CC(C)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1.
What is the InChIKey of 3-[1-benzyl-2-ethyl-3-(2-oxopropyl)indol-5-yl]oxypropylphosphonic acid?
The InChIKey is CBSQTRPZWPDVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28NO5P/c1-3-22-20(14-17(2)25)21-15-19(29-12-7-13-30(26,27)28)10-11-23(21)24(22)16-18-8-5-4-6-9-18/h4-6,8-11,15H,3,7,12-14,16H2,1-2H3,(H2,26,27,28).
What are the key properties of 3-[1-benzyl-2-ethyl-3-(2-oxopropyl)indol-5-yl]oxypropylphosphonic acid?
3-[1-benzyl-2-ethyl-3-(2-oxopropyl)indol-5-yl]oxypropylphosphonic acid has a molecular weight of 429.45 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzyl-2-ethyl-3-(2-oxopropyl)indol-5-yl]oxypropylphosphonic acid is sourced from PubChem (CID 20667723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).