2-[5-(3-dimethoxyphosphorylpropoxy)-2-methyl-1-[(2-phenylphenyl)methyl]indol-3-yl]acetamide

C29H33N2O5P — CID 10768298

IUPAC2-[5-(3-dimethoxyphosphorylpropoxy)-2-methyl-1-[(2-phenylphenyl)methyl]indol-3-yl]acetamide
SMILESCOP(=O)(CCCOc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1-c1ccccc1)OC
InChIInChI=1S/C29H33N2O5P/c1-21-26(19-29(30)32)27-18-24(36-16-9-17-37(33,34-2)35-3)14-15-28(27)31(21)20-23-12-7-8-13-25(23)22-10-5-4-6-11-22/h4-8,10-15,18H,9,16-17,19-20H2,1-3H3,(H2,30,32)
InChIKeyWDEJCRLEJGAHKJ-UHFFFAOYSA-N
MW520.57 g/mol
LogP5.95
Rot. Bonds12

About 2-[5-(3-dimethoxyphosphorylpropoxy)-2-methyl-1-[(2-phenylphenyl)methyl]indol-3-yl]acetamide

2-[5-(3-dimethoxyphosphorylpropoxy)-2-methyl-1-[(2-phenylphenyl)methyl]indol-3-yl]acetamide (PubChem CID 10768298) has the molecular formula C29H33N2O5P and a molecular weight of 520.57 g/mol. Its IUPAC name is 2-[5-(3-dimethoxyphosphorylpropoxy)-2-methyl-1-[(2-phenylphenyl)methyl]indol-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-(3-dimethoxyphosphorylpropoxy)-2-methyl-1-[(2-phenylphenyl)methyl]indol-3-yl]acetamide
PubChem CID10768298
Molecular FormulaC29H33N2O5P
Molecular Weight520.57 g/mol
Exact Mass520.21
IUPAC Name2-[5-(3-dimethoxyphosphorylpropoxy)-2-methyl-1-[(2-phenylphenyl)methyl]indol-3-yl]acetamide
SMILESCOP(=O)(CCCOc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1-c1ccccc1)OC
InChIInChI=1S/C29H33N2O5P/c1-21-26(19-29(30)32)27-18-24(36-16-9-17-37(33,34-2)35-3)14-15-28(27)31(21)20-23-12-7-8-13-25(23)22-10-5-4-6-11-22/h4-8,10-15,18H,9,16-17,19-20H2,1-3H3,(H2,30,32)
InChIKeyWDEJCRLEJGAHKJ-UHFFFAOYSA-N
XLogP5.95
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 55.95
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-[5-(3-dimethoxyphosphorylpropoxy)-2-methyl-1-[(2-phenylphenyl)methyl]indol-3-yl]acetamide?
The IUPAC name of 2-[5-(3-dimethoxyphosphorylpropoxy)-2-methyl-1-[(2-phenylphenyl)methyl]indol-3-yl]acetamide (CID 10768298) is 2-[5-(3-dimethoxyphosphorylpropoxy)-2-methyl-1-[(2-phenylphenyl)methyl]indol-3-yl]acetamide.
What is the SMILES notation for 2-[5-(3-dimethoxyphosphorylpropoxy)-2-methyl-1-[(2-phenylphenyl)methyl]indol-3-yl]acetamide?
The canonical SMILES for 2-[5-(3-dimethoxyphosphorylpropoxy)-2-methyl-1-[(2-phenylphenyl)methyl]indol-3-yl]acetamide is COP(=O)(CCCOc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1-c1ccccc1)OC.
What is the InChIKey of 2-[5-(3-dimethoxyphosphorylpropoxy)-2-methyl-1-[(2-phenylphenyl)methyl]indol-3-yl]acetamide?
The InChIKey is WDEJCRLEJGAHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N2O5P/c1-21-26(19-29(30)32)27-18-24(36-16-9-17-37(33,34-2)35-3)14-15-28(27)31(21)20-23-12-7-8-13-25(23)22-10-5-4-6-11-22/h4-8,10-15,18H,9,16-17,19-20H2,1-3H3,(H2,30,32).
What are the key properties of 2-[5-(3-dimethoxyphosphorylpropoxy)-2-methyl-1-[(2-phenylphenyl)methyl]indol-3-yl]acetamide?
2-[5-(3-dimethoxyphosphorylpropoxy)-2-methyl-1-[(2-phenylphenyl)methyl]indol-3-yl]acetamide has a molecular weight of 520.57 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-dimethoxyphosphorylpropoxy)-2-methyl-1-[(2-phenylphenyl)methyl]indol-3-yl]acetamide is sourced from PubChem (CID 10768298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).