tert-butyl 3-oxo-2,4-dihydro-1H-pyrido[1,2-a]indole-4-carboxylate

C17H19NO3 — CID 68683428

IUPACtert-butyl 3-oxo-2,4-dihydro-1H-pyrido[1,2-a]indole-4-carboxylate
SMILESCC(C)(C)OC(=O)C1C(=O)CCc2cc3ccccn3c21
InChIInChI=1S/C17H19NO3/c1-17(2,3)21-16(20)14-13(19)8-7-11-10-12-6-4-5-9-18(12)15(11)14/h4-6,9-10,14H,7-8H2,1-3H3
InChIKeyMAPNHNTUZJTUIH-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.88
Rot. Bonds1

About tert-butyl 3-oxo-2,4-dihydro-1H-pyrido[1,2-a]indole-4-carboxylate

tert-butyl 3-oxo-2,4-dihydro-1H-pyrido[1,2-a]indole-4-carboxylate (PubChem CID 68683428) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is tert-butyl 3-oxo-2,4-dihydro-1H-pyrido[1,2-a]indole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-2,4-dihydro-1H-pyrido[1,2-a]indole-4-carboxylate
PubChem CID68683428
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Nametert-butyl 3-oxo-2,4-dihydro-1H-pyrido[1,2-a]indole-4-carboxylate
SMILESCC(C)(C)OC(=O)C1C(=O)CCc2cc3ccccn3c21
InChIInChI=1S/C17H19NO3/c1-17(2,3)21-16(20)14-13(19)8-7-11-10-12-6-4-5-9-18(12)15(11)14/h4-6,9-10,14H,7-8H2,1-3H3
InChIKeyMAPNHNTUZJTUIH-UHFFFAOYSA-N
XLogP2.88
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl (1S,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
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tert-butyl 2-fluoro-7-oxo-8,9-dihydro-6H-pyrido[1,2-a]indole-6-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-2,4-dihydro-1H-pyrido[1,2-a]indole-4-carboxylate?
The IUPAC name of tert-butyl 3-oxo-2,4-dihydro-1H-pyrido[1,2-a]indole-4-carboxylate (CID 68683428) is tert-butyl 3-oxo-2,4-dihydro-1H-pyrido[1,2-a]indole-4-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-2,4-dihydro-1H-pyrido[1,2-a]indole-4-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-2,4-dihydro-1H-pyrido[1,2-a]indole-4-carboxylate is CC(C)(C)OC(=O)C1C(=O)CCc2cc3ccccn3c21.
What is the InChIKey of tert-butyl 3-oxo-2,4-dihydro-1H-pyrido[1,2-a]indole-4-carboxylate?
The InChIKey is MAPNHNTUZJTUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-17(2,3)21-16(20)14-13(19)8-7-11-10-12-6-4-5-9-18(12)15(11)14/h4-6,9-10,14H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-2,4-dihydro-1H-pyrido[1,2-a]indole-4-carboxylate?
tert-butyl 3-oxo-2,4-dihydro-1H-pyrido[1,2-a]indole-4-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-2,4-dihydro-1H-pyrido[1,2-a]indole-4-carboxylate is sourced from PubChem (CID 68683428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).