3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid

C23H29N2O5P — CID 10623151

IUPAC3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid
SMILESCCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)OC)ccc2n1Cc1ccccc1
InChIInChI=1S/C23H29N2O5P/c1-3-21-20(15-23(24)26)19-14-18(30-12-7-13-31(27,28)29-2)10-11-22(19)25(21)16-17-8-5-4-6-9-17/h4-6,8-11,14H,3,7,12-13,15-16H2,1-2H3,(H2,24,26)(H,27,28)
InChIKeyBFHXFKUYCLKMIL-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.88
Rot. Bonds11

About 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid

3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid (PubChem CID 10623151) has the molecular formula C23H29N2O5P and a molecular weight of 444.47 g/mol. Its IUPAC name is 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid.

Molecular Properties

Compound Name3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid
PubChem CID10623151
Molecular FormulaC23H29N2O5P
Molecular Weight444.47 g/mol
Exact Mass444.18
IUPAC Name3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid
SMILESCCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)OC)ccc2n1Cc1ccccc1
InChIInChI=1S/C23H29N2O5P/c1-3-21-20(15-23(24)26)19-14-18(30-12-7-13-31(27,28)29-2)10-11-22(19)25(21)16-17-8-5-4-6-9-17/h4-6,8-11,14H,3,7,12-13,15-16H2,1-2H3,(H2,24,26)(H,27,28)
InChIKeyBFHXFKUYCLKMIL-UHFFFAOYSA-N
XLogP3.88
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid?
The IUPAC name of 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid (CID 10623151) is 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid.
What is the SMILES notation for 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid?
The canonical SMILES for 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid is CCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)OC)ccc2n1Cc1ccccc1.
What is the InChIKey of 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid?
The InChIKey is BFHXFKUYCLKMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N2O5P/c1-3-21-20(15-23(24)26)19-14-18(30-12-7-13-31(27,28)29-2)10-11-22(19)25(21)16-17-8-5-4-6-9-17/h4-6,8-11,14H,3,7,12-13,15-16H2,1-2H3,(H2,24,26)(H,27,28).
What are the key properties of 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid?
3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid has a molecular weight of 444.47 g/mol, XLogP of 3.88, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid is sourced from PubChem (CID 10623151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).