[[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

C33H45N4O8P — CID 166467780

IUPAC[[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
SMILESCC(C)N1C=CCC(C(=O)OCOP(=O)(OCOC(=O)C2=CN(C(C)C)C=CC2)OCn2cc(CCN(C)C)c3ccccc32)=C1
InChIInChI=1S/C33H45N4O8P/c1-25(2)35-16-9-11-28(20-35)32(38)41-23-44-46(40,45-24-42-33(39)29-12-10-17-36(21-29)26(3)4)43-22-37-19-27(15-18-34(5)6)30-13-7-8-14-31(30)37/h7-10,13-14,16-17,19-21,25-26H,11-12,15,18,22-24H2,1-6H3
InChIKeyVZPHWWNIEFKBPG-UHFFFAOYSA-N
MW656.72 g/mol
LogP5.89
Rot. Bonds16

About [[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

[[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 (PubChem CID 166467780) has the molecular formula C33H45N4O8P and a molecular weight of 656.72 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID166467780
Molecular FormulaC33H45N4O8P
Molecular Weight656.72 g/mol
Exact Mass656.30
IUPAC Name[[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
SMILESCC(C)N1C=CCC(C(=O)OCOP(=O)(OCOC(=O)C2=CN(C(C)C)C=CC2)OCn2cc(CCN(C)C)c3ccccc32)=C1
InChIInChI=1S/C33H45N4O8P/c1-25(2)35-16-9-11-28(20-35)32(38)41-23-44-46(40,45-24-42-33(39)29-12-10-17-36(21-29)26(3)4)43-22-37-19-27(15-18-34(5)6)30-13-7-8-14-31(30)37/h7-10,13-14,16-17,19-21,25-26H,11-12,15,18,22-24H2,1-6H3
InChIKeyVZPHWWNIEFKBPG-UHFFFAOYSA-N
XLogP5.89
TPSA112.01 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.72
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-[(2-phenylacetyl)oxymethoxy]phosphoryl]oxymethyl 2-phenylacetate
CID 166467368
[[3-[2-(dimethylamino)ethyl]indol-1-yl]methoxy-(phenoxycarbonyloxymethoxy)phosphoryl]oxymethyl phenyl carbonate
CID 167307231
[[3-[2-(dimethylamino)ethyl]indol-1-yl]-[(1-methyl-4H-pyridine-3-carbonyl)oxymethoxy]phosphoryl]oxymethyl 1-methyl-4H-pyridine-3-carboxylate
CID 166467397
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxymethyl 1-propan-2-yl-4H-pyridine-3-carboxylate
CID 176589062
cyclohexyl [cyclohexyloxycarbonyloxymethoxy-[[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methoxy]phosphoryl]oxymethyl carbonate
CID 168930996
2-methylpropanoyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 166467171
[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl diethyl phosphate
CID 168931152
2-[1-[2-(dimethylamino)ethyl]indol-3-yl]ethanamine
CID 10421424
2-(1-ethylindol-3-yl)-N,N-dimethylethanamine;formic acid
CID 166467492
[1-[3-[2-(dimethylamino)ethyl]indol-1-yl]-1-oxopropan-2-yl] carbamate
CID 175590036
ditert-butyl [3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]methyl phosphate
CID 168931246
formaldehyde;methanol;2-[6-methoxy-1-(1-methoxyethyl)indol-3-yl]-N,N-dimethylethanamine;1-propan-2-yl-4H-pyridine-3-carbaldehyde
CID 168931255

Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is CC(C)N1C=CCC(C(=O)OCOP(=O)(OCOC(=O)C2=CN(C(C)C)C=CC2)OCn2cc(CCN(C)C)c3ccccc32)=C1.
What is the InChIKey of [[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?
The InChIKey is VZPHWWNIEFKBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N4O8P/c1-25(2)35-16-9-11-28(20-35)32(38)41-23-44-46(40,45-24-42-33(39)29-12-10-17-36(21-29)26(3)4)43-22-37-19-27(15-18-34(5)6)30-13-7-8-14-31(30)37/h7-10,13-14,16-17,19-21,25-26H,11-12,15,18,22-24H2,1-6H3.
What are the key properties of [[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?
[[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 has a molecular weight of 656.72 g/mol, XLogP of 5.89, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 166467780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).