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

C22H27N2O4PS — CID 10671045

IUPAC3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropylphosphonic acid
SMILESCCc1c(CC(N)=O)c2cc(SCCCP(=O)(O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H27N2O4PS/c1-2-20-19(14-22(23)25)18-13-17(30-12-6-11-29(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H2,26,27,28)
InChIKeyQPCLHFSBZOESTI-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.94
Rot. Bonds10

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

3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropylphosphonic acid (PubChem CID 10671045) has the molecular formula C22H27N2O4PS and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropylphosphonic acid.

Molecular Properties

Compound Name3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropylphosphonic acid
PubChem CID10671045
Molecular FormulaC22H27N2O4PS
Molecular Weight446.51 g/mol
Exact Mass446.14
IUPAC Name3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropylphosphonic acid
SMILESCCc1c(CC(N)=O)c2cc(SCCCP(=O)(O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H27N2O4PS/c1-2-20-19(14-22(23)25)18-13-17(30-12-6-11-29(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H2,26,27,28)
InChIKeyQPCLHFSBZOESTI-UHFFFAOYSA-N
XLogP3.94
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.94
H-Bond Donors ≤ 53
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-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropylphosphonic acid?
The IUPAC name of 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropylphosphonic acid (CID 10671045) is 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropylphosphonic acid.
What is the SMILES notation for 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropylphosphonic acid?
The canonical SMILES for 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropylphosphonic acid is CCc1c(CC(N)=O)c2cc(SCCCP(=O)(O)O)ccc2n1Cc1ccccc1.
What is the InChIKey of 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropylphosphonic acid?
The InChIKey is QPCLHFSBZOESTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2O4PS/c1-2-20-19(14-22(23)25)18-13-17(30-12-6-11-29(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H2,26,27,28).
What are the key properties of 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropylphosphonic acid?
3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropylphosphonic acid has a molecular weight of 446.51 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylpropylphosphonic acid is sourced from PubChem (CID 10671045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).