5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylic acid

C14H18NO5P — CID 155170345

IUPAC5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylic acid
SMILESCCOP(=O)(Cc1ccc2[nH]c(C(=O)O)cc2c1)OCC
InChIInChI=1S/C14H18NO5P/c1-3-19-21(18,20-4-2)9-10-5-6-12-11(7-10)8-13(15-12)14(16)17/h5-8,15H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyMOFSBFYPXCFWPQ-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.63
Rot. Bonds7

About 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylic acid

5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylic acid (PubChem CID 155170345) has the molecular formula C14H18NO5P and a molecular weight of 311.27 g/mol. Its IUPAC name is 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylic acid
PubChem CID155170345
Molecular FormulaC14H18NO5P
Molecular Weight311.27 g/mol
Exact Mass311.09
IUPAC Name5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylic acid
SMILESCCOP(=O)(Cc1ccc2[nH]c(C(=O)O)cc2c1)OCC
InChIInChI=1S/C14H18NO5P/c1-3-19-21(18,20-4-2)9-10-5-6-12-11(7-10)8-13(15-12)14(16)17/h5-8,15H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyMOFSBFYPXCFWPQ-UHFFFAOYSA-N
XLogP3.63
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate
CID 155701289
5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylic acid
CID 155144978
N-hydroxy-5-propyl-1H-indole-2-carboxamide
CID 155672558
ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate
CID 58572810
ethyl 5-(2-hydroxyethyl)-1H-indole-2-carboxylate
CID 68691266
5-chloro-1H-indole-2-carboxylic acid;ethane
CID 143173847
tert-butyl 5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carboxylate
CID 167620591
5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-difluoromethyl]-1H-indole-2-carboxylic acid
CID 58572882
5-propan-2-yloxycarbonyl-1H-indole-2-carboxylic acid
CID 68855698
ethyl 5-[(dimethylamino)methyl]-1H-indole-2-carboxylate
CID 146012562
1-(diethoxyphosphorylmethyl)-4-methoxybenzene
CID 4063826
methyl 5-[(2R)-2-aminobutyl]-1H-indole-2-carboxylate
CID 59979274

Frequently Asked Questions

What is the IUPAC name of 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylic acid (CID 155170345) is 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylic acid is CCOP(=O)(Cc1ccc2[nH]c(C(=O)O)cc2c1)OCC.
What is the InChIKey of 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylic acid?
The InChIKey is MOFSBFYPXCFWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NO5P/c1-3-19-21(18,20-4-2)9-10-5-6-12-11(7-10)8-13(15-12)14(16)17/h5-8,15H,3-4,9H2,1-2H3,(H,16,17).
What are the key properties of 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylic acid?
5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylic acid has a molecular weight of 311.27 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 155170345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).