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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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).