ditert-butyl [3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl phosphate

C22H37N2O5P — CID 168931246

IUPACditert-butyl [3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl phosphate
SMILESCOc1ccc2c(CCN(C)C)cn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c2c1
InChIInChI=1S/C22H37N2O5P/c1-21(2,3)28-30(25,29-22(4,5)6)27-16-24-15-17(12-13-23(7)8)19-11-10-18(26-9)14-20(19)24/h10-11,14-15H,12-13,16H2,1-9H3
InChIKeyDKOVZPLNYVYMEP-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.47
Rot. Bonds9

About ditert-butyl [3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl phosphate

ditert-butyl [3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl phosphate (PubChem CID 168931246) has the molecular formula C22H37N2O5P and a molecular weight of 440.52 g/mol. Its IUPAC name is ditert-butyl [3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl phosphate.

Molecular Properties

Compound Nameditert-butyl [3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl phosphate
PubChem CID168931246
Molecular FormulaC22H37N2O5P
Molecular Weight440.52 g/mol
Exact Mass440.24
IUPAC Nameditert-butyl [3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl phosphate
SMILESCOc1ccc2c(CCN(C)C)cn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c2c1
InChIInChI=1S/C22H37N2O5P/c1-21(2,3)28-30(25,29-22(4,5)6)27-16-24-15-17(12-13-23(7)8)19-11-10-18(26-9)14-20(19)24/h10-11,14-15H,12-13,16H2,1-9H3
InChIKeyDKOVZPLNYVYMEP-UHFFFAOYSA-N
XLogP5.47
TPSA62.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl diethyl phosphate
CID 168931152
cyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate
CID 168930996
[[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 168837266
2-methoxyethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931038
4-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 168930906
(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931262
[[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-(phenoxycarbonyloxymethoxy)phosphoryl]oxymethyl phenyl carbonate
CID 167307231
2-[5-methoxy-1-(2-phenylethyl)indol-3-yl]-N,N-dimethylethanamine
CID 3028951
N-(dimethylsulfamoyl)-2-[6-methoxy-1-(2-methylpropyl)indol-3-yl]-N-methylethanamine
CID 166910854
bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone
CID 166467355
[[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-[(2-phenylacetyl)oxymethoxy]phosphoryl]oxymethyl 2-phenylacetate
CID 166467368
methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168930845

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl phosphate?
The IUPAC name of ditert-butyl [3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl phosphate (CID 168931246) is ditert-butyl [3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl phosphate.
What is the SMILES notation for ditert-butyl [3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl phosphate?
The canonical SMILES for ditert-butyl [3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl phosphate is COc1ccc2c(CCN(C)C)cn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c2c1.
What is the InChIKey of ditert-butyl [3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl phosphate?
The InChIKey is DKOVZPLNYVYMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N2O5P/c1-21(2,3)28-30(25,29-22(4,5)6)27-16-24-15-17(12-13-23(7)8)19-11-10-18(26-9)14-20(19)24/h10-11,14-15H,12-13,16H2,1-9H3.
What are the key properties of ditert-butyl [3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl phosphate?
ditert-butyl [3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl phosphate has a molecular weight of 440.52 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl phosphate is sourced from PubChem (CID 168931246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).