[[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C24H37N2O11P — CID 168837266

IUPAC[[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCOc1ccc2c(c1)c(CCN(C)C)cn2COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
InChIInChI=1S/C24H37N2O11P/c1-17(2)36-23(27)31-15-34-38(29,35-16-32-24(28)37-18(3)4)33-14-26-13-19(10-11-25(5)6)21-12-20(30-7)8-9-22(21)26/h8-9,12-13,17-18H,10-11,14-16H2,1-7H3
InChIKeyKRDIPLVXACTFAR-UHFFFAOYSA-N
MW560.54 g/mol
LogP4.91
Rot. Bonds15

About [[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 168837266) has the molecular formula C24H37N2O11P and a molecular weight of 560.54 g/mol. Its IUPAC name is [[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID168837266
Molecular FormulaC24H37N2O11P
Molecular Weight560.54 g/mol
Exact Mass560.21
IUPAC Name[[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCOc1ccc2c(c1)c(CCN(C)C)cn2COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
InChIInChI=1S/C24H37N2O11P/c1-17(2)36-23(27)31-15-34-38(29,35-16-32-24(28)37-18(3)4)33-14-26-13-19(10-11-25(5)6)21-12-20(30-7)8-9-22(21)26/h8-9,12-13,17-18H,10-11,14-16H2,1-7H3
InChIKeyKRDIPLVXACTFAR-UHFFFAOYSA-N
XLogP4.91
TPSA133.22 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.54
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

cyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate
CID 168930996
[[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-(phenoxycarbonyloxymethoxy)phosphoryl]oxymethyl phenyl carbonate
CID 167307231
[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl diethyl phosphate
CID 168931152
[[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-[(2-phenylacetyl)oxymethoxy]phosphoryl]oxymethyl 2-phenylacetate
CID 166467368
ditert-butyl [3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl phosphate
CID 168931246
2-amino-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-3-methylbutan-1-one
CID 166467388
bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone
CID 166467355
methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168930845
2-[5-methoxy-1-(2-phenylethyl)indol-3-yl]-N,N-dimethylethanamine
CID 3028951
[[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
2-methylpropanoyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931011
2-methoxyethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931038

Frequently Asked Questions

What is the IUPAC name of [[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 168837266) is [[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is COc1ccc2c(c1)c(CCN(C)C)cn2COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C.
What is the InChIKey of [[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is KRDIPLVXACTFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N2O11P/c1-17(2)36-23(27)31-15-34-38(29,35-16-32-24(28)37-18(3)4)33-14-26-13-19(10-11-25(5)6)21-12-20(30-7)8-9-22(21)26/h8-9,12-13,17-18H,10-11,14-16H2,1-7H3.
What are the key properties of [[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 560.54 g/mol, XLogP of 4.91, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 168837266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).