4-O-[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-1H-indol-4-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate

C23H33N3O4 — CID 176651526

IUPAC4-O-[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-1H-indol-4-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
SMILES[2H]C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])c1c[nH]c2cccc(OC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C23H33N3O4/c1-23(2,3)30-22(28)26-13-10-16(11-14-26)21(27)29-19-8-6-7-18-20(19)17(15-24-18)9-12-25(4)5/h6-8,15-16,24H,9-14H2,1-5H3/i4D3,5D3,9D2,12D2
InChIKeyQRGFRGUDASYRCH-NRSAXAJOSA-N
MW425.60 g/mol
LogP3.82
Rot. Bonds7

About 4-O-[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-1H-indol-4-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate

4-O-[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-1H-indol-4-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate (PubChem CID 176651526) has the molecular formula C23H33N3O4 and a molecular weight of 425.60 g/mol. Its IUPAC name is 4-O-[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-1H-indol-4-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-1H-indol-4-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
PubChem CID176651526
Molecular FormulaC23H33N3O4
Molecular Weight425.60 g/mol
Exact Mass425.31
IUPAC Name4-O-[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-1H-indol-4-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
SMILES[2H]C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])c1c[nH]c2cccc(OC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C23H33N3O4/c1-23(2,3)30-22(28)26-13-10-16(11-14-26)21(27)29-19-8-6-7-18-20(19)17(15-24-18)9-12-25(4)5/h6-8,15-16,24H,9-14H2,1-5H3/i4D3,5D3,9D2,12D2
InChIKeyQRGFRGUDASYRCH-NRSAXAJOSA-N
XLogP3.82
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-1H-indol-4-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 4-O-(2,3,4,5-tetrafluorophenyl) piperidine-1,4-dicarboxylate
CID 87996475
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] azetidine-3-carboxylate
CID 176589045
tert-butyl 4-(3,4-dimethyl-1H-indol-5-yl)piperidine-1-carboxylate
CID 142594147
methane;1,1,2,2-tetradeuterio-2-(4-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine
CID 163558839
tert-butyl 4-(2-fluoro-3-methoxybenzoyl)piperidine-1-carboxylate
CID 58817684
tert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate
CID 69448029
[3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] hydrogen phosphate
CID 168744315
tert-butyl 4-(3-formyl-1H-indol-4-yl)piperazine-1-carboxylate
CID 87356354
tert-butyl 4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxylate
CID 22714417
[3-[2-deuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164700571
1-O-tert-butyl 4-O-(4-methyl-6-oxobenzo[c]chromen-3-yl) piperidine-1,4-dicarboxylate
CID 4909483
1-O-tert-butyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8924019

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-1H-indol-4-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-1H-indol-4-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate (CID 176651526) is 4-O-[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-1H-indol-4-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-1H-indol-4-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-1H-indol-4-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate is [2H]C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])c1c[nH]c2cccc(OC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)c12.
What is the InChIKey of 4-O-[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-1H-indol-4-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
The InChIKey is QRGFRGUDASYRCH-NRSAXAJOSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-23(2,3)30-22(28)26-13-10-16(11-14-26)21(27)29-19-8-6-7-18-20(19)17(15-24-18)9-12-25(4)5/h6-8,15-16,24H,9-14H2,1-5H3/i4D3,5D3,9D2,12D2.
What are the key properties of 4-O-[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-1H-indol-4-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
4-O-[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-1H-indol-4-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate has a molecular weight of 425.60 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-1H-indol-4-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate is sourced from PubChem (CID 176651526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).