tert-butyl 3-[2-(decanoylamino)acetyl]-2-hydroxyindole-1-carboxylate

C25H36N2O5 — CID 136961297

IUPACtert-butyl 3-[2-(decanoylamino)acetyl]-2-hydroxyindole-1-carboxylate
SMILESCCCCCCCCCC(=O)NCC(=O)c1c(O)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C25H36N2O5/c1-5-6-7-8-9-10-11-16-21(29)26-17-20(28)22-18-14-12-13-15-19(18)27(23(22)30)24(31)32-25(2,3)4/h12-15,30H,5-11,16-17H2,1-4H3,(H,26,29)
InChIKeyGAPTVJYRBWGTOA-UHFFFAOYSA-N
MW444.57 g/mol
LogP5.57
Rot. Bonds11

About tert-butyl 3-[2-(decanoylamino)acetyl]-2-hydroxyindole-1-carboxylate

tert-butyl 3-[2-(decanoylamino)acetyl]-2-hydroxyindole-1-carboxylate (PubChem CID 136961297) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is tert-butyl 3-[2-(decanoylamino)acetyl]-2-hydroxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(decanoylamino)acetyl]-2-hydroxyindole-1-carboxylate
PubChem CID136961297
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Nametert-butyl 3-[2-(decanoylamino)acetyl]-2-hydroxyindole-1-carboxylate
SMILESCCCCCCCCCC(=O)NCC(=O)c1c(O)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C25H36N2O5/c1-5-6-7-8-9-10-11-16-21(29)26-17-20(28)22-18-14-12-13-15-19(18)27(23(22)30)24(31)32-25(2,3)4/h12-15,30H,5-11,16-17H2,1-4H3,(H,26,29)
InChIKeyGAPTVJYRBWGTOA-UHFFFAOYSA-N
XLogP5.57
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 71490094
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CID 159759626
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1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
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tert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate
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CID 162263594
N-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide
CID 101291084
tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate
CID 175318804
N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(decanoylamino)acetyl]-2-hydroxyindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(decanoylamino)acetyl]-2-hydroxyindole-1-carboxylate (CID 136961297) is tert-butyl 3-[2-(decanoylamino)acetyl]-2-hydroxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(decanoylamino)acetyl]-2-hydroxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(decanoylamino)acetyl]-2-hydroxyindole-1-carboxylate is CCCCCCCCCC(=O)NCC(=O)c1c(O)n(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-[2-(decanoylamino)acetyl]-2-hydroxyindole-1-carboxylate?
The InChIKey is GAPTVJYRBWGTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-5-6-7-8-9-10-11-16-21(29)26-17-20(28)22-18-14-12-13-15-19(18)27(23(22)30)24(31)32-25(2,3)4/h12-15,30H,5-11,16-17H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl 3-[2-(decanoylamino)acetyl]-2-hydroxyindole-1-carboxylate?
tert-butyl 3-[2-(decanoylamino)acetyl]-2-hydroxyindole-1-carboxylate has a molecular weight of 444.57 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(decanoylamino)acetyl]-2-hydroxyindole-1-carboxylate is sourced from PubChem (CID 136961297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).