[[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-[(2-phenylacetyl)oxymethoxy]phosphoryl]oxymethyl 2-phenylacetate

C31H35N2O8P — CID 166467368

IUPAC[[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-[(2-phenylacetyl)oxymethoxy]phosphoryl]oxymethyl 2-phenylacetate
SMILESCN(C)CCc1cn(COP(=O)(OCOC(=O)Cc2ccccc2)OCOC(=O)Cc2ccccc2)c2ccccc12
InChIInChI=1S/C31H35N2O8P/c1-32(2)18-17-27-21-33(29-16-10-9-15-28(27)29)22-39-42(36,40-23-37-30(34)19-25-11-5-3-6-12-25)41-24-38-31(35)20-26-13-7-4-8-14-26/h3-16,21H,17-20,22-24H2,1-2H3
InChIKeyRTZYSDVYGRFWBB-UHFFFAOYSA-N
MW594.60 g/mol
LogP5.35
Rot. Bonds16

About [[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-[(2-phenylacetyl)oxymethoxy]phosphoryl]oxymethyl 2-phenylacetate

[[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-[(2-phenylacetyl)oxymethoxy]phosphoryl]oxymethyl 2-phenylacetate (PubChem CID 166467368) has the molecular formula C31H35N2O8P and a molecular weight of 594.60 g/mol. Its IUPAC name is [[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-[(2-phenylacetyl)oxymethoxy]phosphoryl]oxymethyl 2-phenylacetate.

Molecular Properties

Compound Name[[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-[(2-phenylacetyl)oxymethoxy]phosphoryl]oxymethyl 2-phenylacetate
PubChem CID166467368
Molecular FormulaC31H35N2O8P
Molecular Weight594.60 g/mol
Exact Mass594.21
IUPAC Name[[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-[(2-phenylacetyl)oxymethoxy]phosphoryl]oxymethyl 2-phenylacetate
SMILESCN(C)CCc1cn(COP(=O)(OCOC(=O)Cc2ccccc2)OCOC(=O)Cc2ccccc2)c2ccccc12
InChIInChI=1S/C31H35N2O8P/c1-32(2)18-17-27-21-33(29-16-10-9-15-28(27)29)22-39-42(36,40-23-37-30(34)19-25-11-5-3-6-12-25)41-24-38-31(35)20-26-13-7-4-8-14-26/h3-16,21H,17-20,22-24H2,1-2H3
InChIKeyRTZYSDVYGRFWBB-UHFFFAOYSA-N
XLogP5.35
TPSA105.53 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.60
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-(phenoxycarbonyloxymethoxy)phosphoryl]oxymethyl phenyl carbonate
CID 167307231
[[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-[(1-propan-2-yl-4H-pyridine-3-carbonyl)oxymethoxy]phosphoryl]oxymethyl 1-propan-2-yl-4H-pyridine-3-carboxylate
CID 166467780
[[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 168837266
cyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate
CID 168930996
2-[1-[bis(phenylmethoxy)phosphorylmethyl]indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine
CID 172854299
[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl diethyl phosphate
CID 168931152
2-(1-ethylindol-3-yl)-N,N-dimethylethanamine;formic acid
CID 166467492
2-[1-[2-(dimethylamino)ethyl]indol-3-yl]ethanamine
CID 10421424
6-[[3-[2-(dimethylamino)ethyl]indole-1-carbonyl]oxymethoxy]-6-oxohexanoic acid
CID 166467624
2-methylpropanoyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 166467171
ditert-butyl [3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl phosphate
CID 168931246
2-(dimethylamino)ethyl 2-phenylacetate;hydrochloride
CID 2930131

Frequently Asked Questions

What is the IUPAC name of [[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-[(2-phenylacetyl)oxymethoxy]phosphoryl]oxymethyl 2-phenylacetate?
The IUPAC name of [[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-[(2-phenylacetyl)oxymethoxy]phosphoryl]oxymethyl 2-phenylacetate (CID 166467368) is [[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-[(2-phenylacetyl)oxymethoxy]phosphoryl]oxymethyl 2-phenylacetate.
What is the SMILES notation for [[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-[(2-phenylacetyl)oxymethoxy]phosphoryl]oxymethyl 2-phenylacetate?
The canonical SMILES for [[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-[(2-phenylacetyl)oxymethoxy]phosphoryl]oxymethyl 2-phenylacetate is CN(C)CCc1cn(COP(=O)(OCOC(=O)Cc2ccccc2)OCOC(=O)Cc2ccccc2)c2ccccc12.
What is the InChIKey of [[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-[(2-phenylacetyl)oxymethoxy]phosphoryl]oxymethyl 2-phenylacetate?
The InChIKey is RTZYSDVYGRFWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N2O8P/c1-32(2)18-17-27-21-33(29-16-10-9-15-28(27)29)22-39-42(36,40-23-37-30(34)19-25-11-5-3-6-12-25)41-24-38-31(35)20-26-13-7-4-8-14-26/h3-16,21H,17-20,22-24H2,1-2H3.
What are the key properties of [[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-[(2-phenylacetyl)oxymethoxy]phosphoryl]oxymethyl 2-phenylacetate?
[[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-[(2-phenylacetyl)oxymethoxy]phosphoryl]oxymethyl 2-phenylacetate has a molecular weight of 594.60 g/mol, XLogP of 5.35, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-[(2-phenylacetyl)oxymethoxy]phosphoryl]oxymethyl 2-phenylacetate is sourced from PubChem (CID 166467368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).