3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypropylphosphonic acid

C21H25N2O5P — CID 3711

IUPAC3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypropylphosphonic acid
SMILESCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C21H25N2O5P/c1-15-18(13-21(22)24)19-12-17(28-10-5-11-29(25,26)27)8-9-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H2,22,24)(H2,25,26,27)
InChIKeyAQEYCNKFBRLUOT-UHFFFAOYSA-N
MW416.41 g/mol
LogP2.97
Rot. Bonds9

About 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypropylphosphonic acid

3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypropylphosphonic acid (PubChem CID 3711) has the molecular formula C21H25N2O5P and a molecular weight of 416.41 g/mol. Its IUPAC name is 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypropylphosphonic acid.

Molecular Properties

Compound Name3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypropylphosphonic acid
PubChem CID3711
Molecular FormulaC21H25N2O5P
Molecular Weight416.41 g/mol
Exact Mass416.15
IUPAC Name3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypropylphosphonic acid
SMILESCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C21H25N2O5P/c1-15-18(13-21(22)24)19-12-17(28-10-5-11-29(25,26)27)8-9-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H2,22,24)(H2,25,26,27)
InChIKeyAQEYCNKFBRLUOT-UHFFFAOYSA-N
XLogP2.97
TPSA114.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 52.97
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-methylindol-5-yl]oxypropylphosphonic acid?
The IUPAC name of 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypropylphosphonic acid (CID 3711) is 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypropylphosphonic acid.
What is the SMILES notation for 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypropylphosphonic acid?
The canonical SMILES for 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypropylphosphonic acid is Cc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1.
What is the InChIKey of 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypropylphosphonic acid?
The InChIKey is AQEYCNKFBRLUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2O5P/c1-15-18(13-21(22)24)19-12-17(28-10-5-11-29(25,26)27)8-9-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H2,22,24)(H2,25,26,27).
What are the key properties of 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypropylphosphonic acid?
3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypropylphosphonic acid has a molecular weight of 416.41 g/mol, XLogP of 2.97, 9 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-methylindol-5-yl]oxypropylphosphonic acid is sourced from PubChem (CID 3711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).