tert-butyl 5-acetyloxy-2-amino-1-benzylindole-3-carboxylate

C22H24N2O4 — CID 10045334

IUPACtert-butyl 5-acetyloxy-2-amino-1-benzylindole-3-carboxylate
SMILESCC(=O)Oc1ccc2c(c1)c(C(=O)OC(C)(C)C)c(N)n2Cc1ccccc1
InChIInChI=1S/C22H24N2O4/c1-14(25)27-16-10-11-18-17(12-16)19(21(26)28-22(2,3)4)20(23)24(18)13-15-8-6-5-7-9-15/h5-12H,13,23H2,1-4H3
InChIKeyFNIWWZPPDLLXGX-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.15
Rot. Bonds4

About tert-butyl 5-acetyloxy-2-amino-1-benzylindole-3-carboxylate

tert-butyl 5-acetyloxy-2-amino-1-benzylindole-3-carboxylate (PubChem CID 10045334) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is tert-butyl 5-acetyloxy-2-amino-1-benzylindole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-acetyloxy-2-amino-1-benzylindole-3-carboxylate
PubChem CID10045334
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Nametert-butyl 5-acetyloxy-2-amino-1-benzylindole-3-carboxylate
SMILESCC(=O)Oc1ccc2c(c1)c(C(=O)OC(C)(C)C)c(N)n2Cc1ccccc1
InChIInChI=1S/C22H24N2O4/c1-14(25)27-16-10-11-18-17(12-16)19(21(26)28-22(2,3)4)20(23)24(18)13-15-8-6-5-7-9-15/h5-12H,13,23H2,1-4H3
InChIKeyFNIWWZPPDLLXGX-UHFFFAOYSA-N
XLogP4.15
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-acetyloxy-2-amino-1-benzylindole-3-carboxylate?
The IUPAC name of tert-butyl 5-acetyloxy-2-amino-1-benzylindole-3-carboxylate (CID 10045334) is tert-butyl 5-acetyloxy-2-amino-1-benzylindole-3-carboxylate.
What is the SMILES notation for tert-butyl 5-acetyloxy-2-amino-1-benzylindole-3-carboxylate?
The canonical SMILES for tert-butyl 5-acetyloxy-2-amino-1-benzylindole-3-carboxylate is CC(=O)Oc1ccc2c(c1)c(C(=O)OC(C)(C)C)c(N)n2Cc1ccccc1.
What is the InChIKey of tert-butyl 5-acetyloxy-2-amino-1-benzylindole-3-carboxylate?
The InChIKey is FNIWWZPPDLLXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14(25)27-16-10-11-18-17(12-16)19(21(26)28-22(2,3)4)20(23)24(18)13-15-8-6-5-7-9-15/h5-12H,13,23H2,1-4H3.
What are the key properties of tert-butyl 5-acetyloxy-2-amino-1-benzylindole-3-carboxylate?
tert-butyl 5-acetyloxy-2-amino-1-benzylindole-3-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-acetyloxy-2-amino-1-benzylindole-3-carboxylate is sourced from PubChem (CID 10045334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).