tert-butyl 3-(butanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(heptanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(pentanoyloxymethyl)indole-1-carboxylate;bis(tert-butyl 3-(propanoyloxymethyl)indole-1-carboxylate)

C92H119N5O20 — CID 159759626

IUPACtert-butyl 3-(butanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(heptanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(pentanoyloxymethyl)indole-1-carboxylate;bis(tert-butyl 3-(propanoyloxymethyl)indole-1-carboxylate)
SMILESCCC(=O)OCc1cn(C(=O)OC(C)(C)C)c2ccccc12.CCC(=O)OCc1cn(C(=O)OC(C)(C)C)c2ccccc12.CCCC(=O)OCc1cn(C(=O)OC(C)(C)C)c2ccccc12.CCCCC(=O)OCc1cn(C(=O)OC(C)(C)C)c2ccccc12.CCCCCCC(=O)OCc1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C21H29NO4.C19H25NO4.C18H23NO4.2C17H21NO4/c1-5-6-7-8-13-19(23)25-15-16-14-22(20(24)26-21(2,3)4)18-12-10-9-11-17(16)18;1-5-6-11-17(21)23-13-14-12-20(18(22)24-19(2,3)4)16-10-8-7-9-15(14)16;1-5-8-16(20)22-12-13-11-19(17(21)23-18(2,3)4)15-10-7-6-9-14(13)15;2*1-5-15(19)21-11-12-10-18(16(20)22-17(2,3)4)14-9-7-6-8-13(12)14/h9-12,14H,5-8,13,15H2,1-4H3;7-10,12H,5-6,11,13H2,1-4H3;6-7,9-11H,5,8,12H2,1-4H3;2*6-10H,5,11H2,1-4H3
InChIKeyNESAVFUNPIVCCY-UHFFFAOYSA-N
MW1614.98 g/mol
LogP22.12
Rot. Bonds22

About tert-butyl 3-(butanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(heptanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(pentanoyloxymethyl)indole-1-carboxylate;bis(tert-butyl 3-(propanoyloxymethyl)indole-1-carboxylate)

tert-butyl 3-(butanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(heptanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(pentanoyloxymethyl)indole-1-carboxylate;bis(tert-butyl 3-(propanoyloxymethyl)indole-1-carboxylate) (PubChem CID 159759626) has the molecular formula C92H119N5O20 and a molecular weight of 1614.98 g/mol. Its IUPAC name is tert-butyl 3-(butanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(heptanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(pentanoyloxymethyl)indole-1-carboxylate;bis(tert-butyl 3-(propanoyloxymethyl)indole-1-carboxylate).

Molecular Properties

Compound Nametert-butyl 3-(butanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(heptanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(pentanoyloxymethyl)indole-1-carboxylate;bis(tert-butyl 3-(propanoyloxymethyl)indole-1-carboxylate)
PubChem CID159759626
Molecular FormulaC92H119N5O20
Molecular Weight1614.98 g/mol
Exact Mass1613.84
IUPAC Nametert-butyl 3-(butanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(heptanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(pentanoyloxymethyl)indole-1-carboxylate;bis(tert-butyl 3-(propanoyloxymethyl)indole-1-carboxylate)
SMILESCCC(=O)OCc1cn(C(=O)OC(C)(C)C)c2ccccc12.CCC(=O)OCc1cn(C(=O)OC(C)(C)C)c2ccccc12.CCCC(=O)OCc1cn(C(=O)OC(C)(C)C)c2ccccc12.CCCCC(=O)OCc1cn(C(=O)OC(C)(C)C)c2ccccc12.CCCCCCC(=O)OCc1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C21H29NO4.C19H25NO4.C18H23NO4.2C17H21NO4/c1-5-6-7-8-13-19(23)25-15-16-14-22(20(24)26-21(2,3)4)18-12-10-9-11-17(16)18;1-5-6-11-17(21)23-13-14-12-20(18(22)24-19(2,3)4)16-10-8-7-9-15(14)16;1-5-8-16(20)22-12-13-11-19(17(21)23-18(2,3)4)15-10-7-6-9-14(13)15;2*1-5-15(19)21-11-12-10-18(16(20)22-17(2,3)4)14-9-7-6-8-13(12)14/h9-12,14H,5-8,13,15H2,1-4H3;7-10,12H,5-6,11,13H2,1-4H3;6-7,9-11H,5,8,12H2,1-4H3;2*6-10H,5,11H2,1-4H3
InChIKeyNESAVFUNPIVCCY-UHFFFAOYSA-N
XLogP22.12
TPSA287.65 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001614.98
LogP ≤ 522.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 3-(butanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(heptanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(pentanoyloxymethyl)indole-1-carboxylate;bis(tert-butyl 3-(propanoyloxymethyl)indole-1-carboxylate) with MolForge

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Related Compounds

tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid
CID 71490094
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
tert-butyl 3-(1-hydroxypentyl)indole-1-carboxylate
CID 138971903
tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate
CID 138968343
tert-butyl 3-(4-oxobutyl)indole-1-carboxylate
CID 172551966
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234
[3-(hydroxymethyl)indol-1-yl]methyl octanoate
CID 171593267
hexadecanoyl 3-formylindole-1-carboperoxoate
CID 175399392

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(butanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(heptanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(pentanoyloxymethyl)indole-1-carboxylate;bis(tert-butyl 3-(propanoyloxymethyl)indole-1-carboxylate)?
The IUPAC name of tert-butyl 3-(butanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(heptanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(pentanoyloxymethyl)indole-1-carboxylate;bis(tert-butyl 3-(propanoyloxymethyl)indole-1-carboxylate) (CID 159759626) is tert-butyl 3-(butanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(heptanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(pentanoyloxymethyl)indole-1-carboxylate;bis(tert-butyl 3-(propanoyloxymethyl)indole-1-carboxylate).
What is the SMILES notation for tert-butyl 3-(butanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(heptanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(pentanoyloxymethyl)indole-1-carboxylate;bis(tert-butyl 3-(propanoyloxymethyl)indole-1-carboxylate)?
The canonical SMILES for tert-butyl 3-(butanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(heptanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(pentanoyloxymethyl)indole-1-carboxylate;bis(tert-butyl 3-(propanoyloxymethyl)indole-1-carboxylate) is CCC(=O)OCc1cn(C(=O)OC(C)(C)C)c2ccccc12.CCC(=O)OCc1cn(C(=O)OC(C)(C)C)c2ccccc12.CCCC(=O)OCc1cn(C(=O)OC(C)(C)C)c2ccccc12.CCCCC(=O)OCc1cn(C(=O)OC(C)(C)C)c2ccccc12.CCCCCCC(=O)OCc1cn(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-(butanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(heptanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(pentanoyloxymethyl)indole-1-carboxylate;bis(tert-butyl 3-(propanoyloxymethyl)indole-1-carboxylate)?
The InChIKey is NESAVFUNPIVCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4.C19H25NO4.C18H23NO4.2C17H21NO4/c1-5-6-7-8-13-19(23)25-15-16-14-22(20(24)26-21(2,3)4)18-12-10-9-11-17(16)18;1-5-6-11-17(21)23-13-14-12-20(18(22)24-19(2,3)4)16-10-8-7-9-15(14)16;1-5-8-16(20)22-12-13-11-19(17(21)23-18(2,3)4)15-10-7-6-9-14(13)15;2*1-5-15(19)21-11-12-10-18(16(20)22-17(2,3)4)14-9-7-6-8-13(12)14/h9-12,14H,5-8,13,15H2,1-4H3;7-10,12H,5-6,11,13H2,1-4H3;6-7,9-11H,5,8,12H2,1-4H3;2*6-10H,5,11H2,1-4H3.
What are the key properties of tert-butyl 3-(butanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(heptanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(pentanoyloxymethyl)indole-1-carboxylate;bis(tert-butyl 3-(propanoyloxymethyl)indole-1-carboxylate)?
tert-butyl 3-(butanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(heptanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(pentanoyloxymethyl)indole-1-carboxylate;bis(tert-butyl 3-(propanoyloxymethyl)indole-1-carboxylate) has a molecular weight of 1614.98 g/mol, XLogP of 22.12, 22 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(butanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(heptanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(pentanoyloxymethyl)indole-1-carboxylate;bis(tert-butyl 3-(propanoyloxymethyl)indole-1-carboxylate) is sourced from PubChem (CID 159759626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).