2-[1-[bis(phenylmethoxy)phosphorylmethyl]indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine

C27H31N2O3P — CID 172854299

IUPAC2-[1-[bis(phenylmethoxy)phosphorylmethyl]indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine
SMILES[2H]C([2H])([2H])N(CCc1cn(CP(=O)(OCc2ccccc2)OCc2ccccc2)c2ccccc12)C([2H])([2H])[2H]
InChIInChI=1S/C27H31N2O3P/c1-28(2)18-17-25-19-29(27-16-10-9-15-26(25)27)22-33(30,31-20-23-11-5-3-6-12-23)32-21-24-13-7-4-8-14-24/h3-16,19H,17-18,20-22H2,1-2H3/i1D3,2D3
InChIKeyYMIBJLONELAMDI-WFGJKAKNSA-N
MW468.57 g/mol
LogP6.33
Rot. Bonds13

About 2-[1-[bis(phenylmethoxy)phosphorylmethyl]indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine

2-[1-[bis(phenylmethoxy)phosphorylmethyl]indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine (PubChem CID 172854299) has the molecular formula C27H31N2O3P and a molecular weight of 468.57 g/mol. Its IUPAC name is 2-[1-[bis(phenylmethoxy)phosphorylmethyl]indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine.

Molecular Properties

Compound Name2-[1-[bis(phenylmethoxy)phosphorylmethyl]indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine
PubChem CID172854299
Molecular FormulaC27H31N2O3P
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name2-[1-[bis(phenylmethoxy)phosphorylmethyl]indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine
SMILES[2H]C([2H])([2H])N(CCc1cn(CP(=O)(OCc2ccccc2)OCc2ccccc2)c2ccccc12)C([2H])([2H])[2H]
InChIInChI=1S/C27H31N2O3P/c1-28(2)18-17-25-19-29(27-16-10-9-15-26(25)27)22-33(30,31-20-23-11-5-3-6-12-23)32-21-24-13-7-4-8-14-24/h3-16,19H,17-18,20-22H2,1-2H3/i1D3,2D3
InChIKeyYMIBJLONELAMDI-WFGJKAKNSA-N
XLogP6.33
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-[(2-phenylacetyl)oxymethoxy]phosphoryl]oxymethyl 2-phenylacetate
CID 166467368
[[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-(phenoxycarbonyloxymethoxy)phosphoryl]oxymethyl phenyl carbonate
CID 167307231
2-(1-ethylindol-3-yl)-N,N-dimethylethanamine;formic acid
CID 166467492
2-[5-methoxy-1-(2-phenylethyl)indol-3-yl]-N,N-dimethylethanamine
CID 3028951
benzyl N-[2-(1-benzylindol-3-yl)ethyl]-N-[3-(trimethylsilylmethyl)but-3-enoyl]carbamate
CID 42604402
2-(1-dicyclopropyloxyphosphorylindol-3-yl)-N,N-dimethylethanamine
CID 166467723
3-(1-ethylindol-3-yl)-N,N-dimethylpropan-1-amine
CID 158239004
4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-N-hydroxybenzamide
CID 172636522
2-(1-benzyl-4-phenylmethoxyindol-3-yl)-N,N-dimethylethanamine
CID 154159939
2-(1-benzylindol-3-yl)ethanol
CID 13134935
2-(dimethylamino)-1-[3-[2-(dimethylamino)ethyl]indol-1-yl]ethanone;hydrochloride
CID 166467543
2-[1-[2-(dimethylamino)ethyl]indol-3-yl]ethanamine
CID 10421424

Frequently Asked Questions

What is the IUPAC name of 2-[1-[bis(phenylmethoxy)phosphorylmethyl]indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine?
The IUPAC name of 2-[1-[bis(phenylmethoxy)phosphorylmethyl]indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine (CID 172854299) is 2-[1-[bis(phenylmethoxy)phosphorylmethyl]indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine.
What is the SMILES notation for 2-[1-[bis(phenylmethoxy)phosphorylmethyl]indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine?
The canonical SMILES for 2-[1-[bis(phenylmethoxy)phosphorylmethyl]indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine is [2H]C([2H])([2H])N(CCc1cn(CP(=O)(OCc2ccccc2)OCc2ccccc2)c2ccccc12)C([2H])([2H])[2H].
What is the InChIKey of 2-[1-[bis(phenylmethoxy)phosphorylmethyl]indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine?
The InChIKey is YMIBJLONELAMDI-WFGJKAKNSA-N. The full InChI is InChI=1S/C27H31N2O3P/c1-28(2)18-17-25-19-29(27-16-10-9-15-26(25)27)22-33(30,31-20-23-11-5-3-6-12-23)32-21-24-13-7-4-8-14-24/h3-16,19H,17-18,20-22H2,1-2H3/i1D3,2D3.
What are the key properties of 2-[1-[bis(phenylmethoxy)phosphorylmethyl]indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine?
2-[1-[bis(phenylmethoxy)phosphorylmethyl]indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine has a molecular weight of 468.57 g/mol, XLogP of 6.33, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[bis(phenylmethoxy)phosphorylmethyl]indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine is sourced from PubChem (CID 172854299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).