tert-butyl 2-(6-acetamido-2-pyridinyl)indole-1-carboxylate

C20H21N3O3 — CID 177047458

IUPACtert-butyl 2-(6-acetamido-2-pyridinyl)indole-1-carboxylate
SMILESCC(=O)Nc1cccc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C20H21N3O3/c1-13(24)21-18-11-7-9-15(22-18)17-12-14-8-5-6-10-16(14)23(17)19(25)26-20(2,3)4/h5-12H,1-4H3,(H,21,22,24)
InChIKeyQJAXRRLJMZLVBQ-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.44
Rot. Bonds2

About tert-butyl 2-(6-acetamido-2-pyridinyl)indole-1-carboxylate

tert-butyl 2-(6-acetamido-2-pyridinyl)indole-1-carboxylate (PubChem CID 177047458) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is tert-butyl 2-(6-acetamido-2-pyridinyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-acetamido-2-pyridinyl)indole-1-carboxylate
PubChem CID177047458
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Nametert-butyl 2-(6-acetamido-2-pyridinyl)indole-1-carboxylate
SMILESCC(=O)Nc1cccc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C20H21N3O3/c1-13(24)21-18-11-7-9-15(22-18)17-12-14-8-5-6-10-16(14)23(17)19(25)26-20(2,3)4/h5-12H,1-4H3,(H,21,22,24)
InChIKeyQJAXRRLJMZLVBQ-UHFFFAOYSA-N
XLogP4.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-acetamido-2-pyridinyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-acetamido-2-pyridinyl)indole-1-carboxylate (CID 177047458) is tert-butyl 2-(6-acetamido-2-pyridinyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-acetamido-2-pyridinyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-acetamido-2-pyridinyl)indole-1-carboxylate is CC(=O)Nc1cccc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-(6-acetamido-2-pyridinyl)indole-1-carboxylate?
The InChIKey is QJAXRRLJMZLVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13(24)21-18-11-7-9-15(22-18)17-12-14-8-5-6-10-16(14)23(17)19(25)26-20(2,3)4/h5-12H,1-4H3,(H,21,22,24).
What are the key properties of tert-butyl 2-(6-acetamido-2-pyridinyl)indole-1-carboxylate?
tert-butyl 2-(6-acetamido-2-pyridinyl)indole-1-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-acetamido-2-pyridinyl)indole-1-carboxylate is sourced from PubChem (CID 177047458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).