benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate

C21H24NO5P — CID 155701289

IUPACbenzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate
SMILESCCOP(=O)(Cc1ccc2[nH]c(C(=O)OCc3ccccc3)cc2c1)OCC
InChIInChI=1S/C21H24NO5P/c1-3-26-28(24,27-4-2)15-17-10-11-19-18(12-17)13-20(22-19)21(23)25-14-16-8-6-5-7-9-16/h5-13,22H,3-4,14-15H2,1-2H3
InChIKeyBOZDWNQFCFFVIQ-UHFFFAOYSA-N
MW401.40 g/mol
LogP5.29
Rot. Bonds9

About benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate

benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate (PubChem CID 155701289) has the molecular formula C21H24NO5P and a molecular weight of 401.40 g/mol. Its IUPAC name is benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate
PubChem CID155701289
Molecular FormulaC21H24NO5P
Molecular Weight401.40 g/mol
Exact Mass401.14
IUPAC Namebenzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate
SMILESCCOP(=O)(Cc1ccc2[nH]c(C(=O)OCc3ccccc3)cc2c1)OCC
InChIInChI=1S/C21H24NO5P/c1-3-26-28(24,27-4-2)15-17-10-11-19-18(12-17)13-20(22-19)21(23)25-14-16-8-6-5-7-9-16/h5-13,22H,3-4,14-15H2,1-2H3
InChIKeyBOZDWNQFCFFVIQ-UHFFFAOYSA-N
XLogP5.29
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.40
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylic acid
CID 155170345
benzyl 3-(diethoxyphosphorylmethyl)benzoate
CID 10926532
ethyl 5-[2-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate
CID 66989065
ethyl 5-(2-hydroxyethyl)-1H-indole-2-carboxylate
CID 68691266
ethyl 5-[(dimethylamino)methyl]-1H-indole-2-carboxylate
CID 146012562
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
benzyl 5-methyl-4-[(2-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl)sulfanyl]-1H-pyrrole-2-carboxylate
CID 11236529
ethyl 5-(2-cyanoethyl)-1H-indole-2-carboxylate
CID 70096807
ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate
CID 58572810
methyl 5-[(2R)-2-aminobutyl]-1H-indole-2-carboxylate
CID 59979274
(3-chlorophenyl)methyl 5-amino-1H-indole-2-carboxylate
CID 107363378
methyl 5-(benzylcarbamoyl)-1H-indole-2-carboxylate
CID 129094981

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate?
The IUPAC name of benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate (CID 155701289) is benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate.
What is the SMILES notation for benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate?
The canonical SMILES for benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate is CCOP(=O)(Cc1ccc2[nH]c(C(=O)OCc3ccccc3)cc2c1)OCC.
What is the InChIKey of benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate?
The InChIKey is BOZDWNQFCFFVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24NO5P/c1-3-26-28(24,27-4-2)15-17-10-11-19-18(12-17)13-20(22-19)21(23)25-14-16-8-6-5-7-9-16/h5-13,22H,3-4,14-15H2,1-2H3.
What are the key properties of benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate?
benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate has a molecular weight of 401.40 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 155701289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).