tert-butyl 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxycarbonyl-methylamino]pentanoate

C23H35N3O4 — CID 167476985

IUPACtert-butyl 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxycarbonyl-methylamino]pentanoate
SMILESCN(C)CCc1c[nH]c2cccc(OC(=O)N(C)CCCCC(=O)OC(C)(C)C)c12
InChIInChI=1S/C23H35N3O4/c1-23(2,3)30-20(27)12-7-8-14-26(6)22(28)29-19-11-9-10-18-21(19)17(16-24-18)13-15-25(4)5/h9-11,16,24H,7-8,12-15H2,1-6H3
InChIKeyODBMCKXOWRUTOJ-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.21
Rot. Bonds9

About tert-butyl 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxycarbonyl-methylamino]pentanoate

tert-butyl 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxycarbonyl-methylamino]pentanoate (PubChem CID 167476985) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxycarbonyl-methylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxycarbonyl-methylamino]pentanoate
PubChem CID167476985
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Nametert-butyl 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxycarbonyl-methylamino]pentanoate
SMILESCN(C)CCc1c[nH]c2cccc(OC(=O)N(C)CCCCC(=O)OC(C)(C)C)c12
InChIInChI=1S/C23H35N3O4/c1-23(2,3)30-20(27)12-7-8-14-26(6)22(28)29-19-11-9-10-18-21(19)17(16-24-18)13-15-25(4)5/h9-11,16,24H,7-8,12-15H2,1-6H3
InChIKeyODBMCKXOWRUTOJ-UHFFFAOYSA-N
XLogP4.21
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-aminoacetate
CID 162733971
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2,2-dimethyl-3-oxopropoxy]-2,2-dimethylpropanoate
CID 176651426
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 167476930
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate
CID 175530702
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol
CID 167476980
tris[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (Z)-prop-1-ene-1,2,3-tricarboxylate
CID 176651480
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate
CID 175530701
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2,3-dimethylbutan-2-yldisulfanyl)formate
CID 170212186
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] N-amino-N-propan-2-ylsulfanylcarbamate
CID 167476910
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
CID 176651518
[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate
CID 177196026

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxycarbonyl-methylamino]pentanoate?
The IUPAC name of tert-butyl 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxycarbonyl-methylamino]pentanoate (CID 167476985) is tert-butyl 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxycarbonyl-methylamino]pentanoate.
What is the SMILES notation for tert-butyl 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxycarbonyl-methylamino]pentanoate?
The canonical SMILES for tert-butyl 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxycarbonyl-methylamino]pentanoate is CN(C)CCc1c[nH]c2cccc(OC(=O)N(C)CCCCC(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxycarbonyl-methylamino]pentanoate?
The InChIKey is ODBMCKXOWRUTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-23(2,3)30-20(27)12-7-8-14-26(6)22(28)29-19-11-9-10-18-21(19)17(16-24-18)13-15-25(4)5/h9-11,16,24H,7-8,12-15H2,1-6H3.
What are the key properties of tert-butyl 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxycarbonyl-methylamino]pentanoate?
tert-butyl 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxycarbonyl-methylamino]pentanoate has a molecular weight of 417.55 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxycarbonyl-methylamino]pentanoate is sourced from PubChem (CID 167476985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).