propan-2-yloxycarbonyl 3-[2-(dimethylamino)ethyl]indole-1-carboperoxoate

C17H22N2O5 — CID 166467483

IUPACpropan-2-yloxycarbonyl 3-[2-(dimethylamino)ethyl]indole-1-carboperoxoate
SMILESCC(C)OC(=O)OOC(=O)n1cc(CCN(C)C)c2ccccc21
InChIInChI=1S/C17H22N2O5/c1-12(2)22-17(21)24-23-16(20)19-11-13(9-10-18(3)4)14-7-5-6-8-15(14)19/h5-8,11-12H,9-10H2,1-4H3
InChIKeyXDXRBXUUAMAOFX-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.21
Rot. Bonds4

About propan-2-yloxycarbonyl 3-[2-(dimethylamino)ethyl]indole-1-carboperoxoate

propan-2-yloxycarbonyl 3-[2-(dimethylamino)ethyl]indole-1-carboperoxoate (PubChem CID 166467483) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is propan-2-yloxycarbonyl 3-[2-(dimethylamino)ethyl]indole-1-carboperoxoate.

Molecular Properties

Compound Namepropan-2-yloxycarbonyl 3-[2-(dimethylamino)ethyl]indole-1-carboperoxoate
PubChem CID166467483
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namepropan-2-yloxycarbonyl 3-[2-(dimethylamino)ethyl]indole-1-carboperoxoate
SMILESCC(C)OC(=O)OOC(=O)n1cc(CCN(C)C)c2ccccc21
InChIInChI=1S/C17H22N2O5/c1-12(2)22-17(21)24-23-16(20)19-11-13(9-10-18(3)4)14-7-5-6-8-15(14)19/h5-8,11-12H,9-10H2,1-4H3
InChIKeyXDXRBXUUAMAOFX-UHFFFAOYSA-N
XLogP3.21
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-methylpropanoyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 166467171
[1-[3-[2-(dimethylamino)ethyl]indol-1-yl]-1-oxopropan-2-yl] carbamate
CID 175590036
2-(dimethylamino)-1-[3-[2-(dimethylamino)ethyl]indol-1-yl]ethanone;hydrochloride
CID 166467543
methyl 4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-4-oxobutanoate
CID 166467362
6-[[3-[2-(dimethylamino)ethyl]indole-1-carbonyl]oxymethoxy]-6-oxohexanoic acid
CID 166467624
[4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-3-methyl-4-oxobutyl] nitrate
CID 168852033
(2-hydroxy-5-methyl-1,3-dioxol-4-yl)methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 167307085
(1-methylazetidine-3-carbonyl)oxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 166467441
1-[3-[2-(dimethylamino)ethyl]indol-1-yl]hexadecan-1-one
CID 166138506
1-[3-[2-(dimethylamino)ethyl]indol-1-yl]octadecan-1-one
CID 166138351
oxan-4-yloxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 166467776
oxane-4-carbonyloxymethyl 3-[2-(dimethylamino)ethyl]indole-1-carboxylate
CID 166467234

Frequently Asked Questions

What is the IUPAC name of propan-2-yloxycarbonyl 3-[2-(dimethylamino)ethyl]indole-1-carboperoxoate?
The IUPAC name of propan-2-yloxycarbonyl 3-[2-(dimethylamino)ethyl]indole-1-carboperoxoate (CID 166467483) is propan-2-yloxycarbonyl 3-[2-(dimethylamino)ethyl]indole-1-carboperoxoate.
What is the SMILES notation for propan-2-yloxycarbonyl 3-[2-(dimethylamino)ethyl]indole-1-carboperoxoate?
The canonical SMILES for propan-2-yloxycarbonyl 3-[2-(dimethylamino)ethyl]indole-1-carboperoxoate is CC(C)OC(=O)OOC(=O)n1cc(CCN(C)C)c2ccccc21.
What is the InChIKey of propan-2-yloxycarbonyl 3-[2-(dimethylamino)ethyl]indole-1-carboperoxoate?
The InChIKey is XDXRBXUUAMAOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-12(2)22-17(21)24-23-16(20)19-11-13(9-10-18(3)4)14-7-5-6-8-15(14)19/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of propan-2-yloxycarbonyl 3-[2-(dimethylamino)ethyl]indole-1-carboperoxoate?
propan-2-yloxycarbonyl 3-[2-(dimethylamino)ethyl]indole-1-carboperoxoate has a molecular weight of 334.37 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yloxycarbonyl 3-[2-(dimethylamino)ethyl]indole-1-carboperoxoate is sourced from PubChem (CID 166467483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).