tert-butyl 3-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl)indole-1-carboxylate

C21H28N2O2 — CID 25139429

IUPACtert-butyl 3-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl)indole-1-carboxylate
SMILESCCC1=CCC(c2cn(C(=O)OC(C)(C)C)c3ccccc23)N(C)C1
InChIInChI=1S/C21H28N2O2/c1-6-15-11-12-18(22(5)13-15)17-14-23(20(24)25-21(2,3)4)19-10-8-7-9-16(17)19/h7-11,14,18H,6,12-13H2,1-5H3
InChIKeySDCMMBLEHKOSRQ-UHFFFAOYSA-N
MW340.47 g/mol
LogP5.14
Rot. Bonds2

About tert-butyl 3-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl)indole-1-carboxylate

tert-butyl 3-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl)indole-1-carboxylate (PubChem CID 25139429) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is tert-butyl 3-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl)indole-1-carboxylate
PubChem CID25139429
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Nametert-butyl 3-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl)indole-1-carboxylate
SMILESCCC1=CCC(c2cn(C(=O)OC(C)(C)C)c3ccccc23)N(C)C1
InChIInChI=1S/C21H28N2O2/c1-6-15-11-12-18(22(5)13-15)17-14-23(20(24)25-21(2,3)4)19-10-8-7-9-16(17)19/h7-11,14,18H,6,12-13H2,1-5H3
InChIKeySDCMMBLEHKOSRQ-UHFFFAOYSA-N
XLogP5.14
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl)indole-1-carboxylate (CID 25139429) is tert-butyl 3-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl)indole-1-carboxylate is CCC1=CCC(c2cn(C(=O)OC(C)(C)C)c3ccccc23)N(C)C1.
What is the InChIKey of tert-butyl 3-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl)indole-1-carboxylate?
The InChIKey is SDCMMBLEHKOSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-6-15-11-12-18(22(5)13-15)17-14-23(20(24)25-21(2,3)4)19-10-8-7-9-16(17)19/h7-11,14,18H,6,12-13H2,1-5H3.
What are the key properties of tert-butyl 3-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl)indole-1-carboxylate?
tert-butyl 3-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl)indole-1-carboxylate has a molecular weight of 340.47 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl)indole-1-carboxylate is sourced from PubChem (CID 25139429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).