2-[1-benzyl-5-(3-dimethoxyphosphorylpropoxy)-2-ethylindol-3-yl]acetamide

C24H31N2O5P — CID 10504075

IUPAC2-[1-benzyl-5-(3-dimethoxyphosphorylpropoxy)-2-ethylindol-3-yl]acetamide
SMILESCCc1c(CC(N)=O)c2cc(OCCCP(=O)(OC)OC)ccc2n1Cc1ccccc1
InChIInChI=1S/C24H31N2O5P/c1-4-22-21(16-24(25)27)20-15-19(31-13-8-14-32(28,29-2)30-3)11-12-23(20)26(22)17-18-9-6-5-7-10-18/h5-7,9-12,15H,4,8,13-14,16-17H2,1-3H3,(H2,25,27)
InChIKeyFUMBENAYHQYJSP-UHFFFAOYSA-N
MW458.50 g/mol
LogP4.53
Rot. Bonds12

About 2-[1-benzyl-5-(3-dimethoxyphosphorylpropoxy)-2-ethylindol-3-yl]acetamide

2-[1-benzyl-5-(3-dimethoxyphosphorylpropoxy)-2-ethylindol-3-yl]acetamide (PubChem CID 10504075) has the molecular formula C24H31N2O5P and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-[1-benzyl-5-(3-dimethoxyphosphorylpropoxy)-2-ethylindol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-benzyl-5-(3-dimethoxyphosphorylpropoxy)-2-ethylindol-3-yl]acetamide
PubChem CID10504075
Molecular FormulaC24H31N2O5P
Molecular Weight458.50 g/mol
Exact Mass458.20
IUPAC Name2-[1-benzyl-5-(3-dimethoxyphosphorylpropoxy)-2-ethylindol-3-yl]acetamide
SMILESCCc1c(CC(N)=O)c2cc(OCCCP(=O)(OC)OC)ccc2n1Cc1ccccc1
InChIInChI=1S/C24H31N2O5P/c1-4-22-21(16-24(25)27)20-15-19(31-13-8-14-32(28,29-2)30-3)11-12-23(20)26(22)17-18-9-6-5-7-10-18/h5-7,9-12,15H,4,8,13-14,16-17H2,1-3H3,(H2,25,27)
InChIKeyFUMBENAYHQYJSP-UHFFFAOYSA-N
XLogP4.53
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[1-benzyl-5-(3-dimethoxyphosphorylpropoxy)-2-ethylindol-3-yl]acetamide?
The IUPAC name of 2-[1-benzyl-5-(3-dimethoxyphosphorylpropoxy)-2-ethylindol-3-yl]acetamide (CID 10504075) is 2-[1-benzyl-5-(3-dimethoxyphosphorylpropoxy)-2-ethylindol-3-yl]acetamide.
What is the SMILES notation for 2-[1-benzyl-5-(3-dimethoxyphosphorylpropoxy)-2-ethylindol-3-yl]acetamide?
The canonical SMILES for 2-[1-benzyl-5-(3-dimethoxyphosphorylpropoxy)-2-ethylindol-3-yl]acetamide is CCc1c(CC(N)=O)c2cc(OCCCP(=O)(OC)OC)ccc2n1Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-5-(3-dimethoxyphosphorylpropoxy)-2-ethylindol-3-yl]acetamide?
The InChIKey is FUMBENAYHQYJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N2O5P/c1-4-22-21(16-24(25)27)20-15-19(31-13-8-14-32(28,29-2)30-3)11-12-23(20)26(22)17-18-9-6-5-7-10-18/h5-7,9-12,15H,4,8,13-14,16-17H2,1-3H3,(H2,25,27).
What are the key properties of 2-[1-benzyl-5-(3-dimethoxyphosphorylpropoxy)-2-ethylindol-3-yl]acetamide?
2-[1-benzyl-5-(3-dimethoxyphosphorylpropoxy)-2-ethylindol-3-yl]acetamide has a molecular weight of 458.50 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-5-(3-dimethoxyphosphorylpropoxy)-2-ethylindol-3-yl]acetamide is sourced from PubChem (CID 10504075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).