tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C20H28N2O2 — CID 85409758

IUPACtert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCC(C)C1c2[nH]c3ccccc3c2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O2/c1-6-13(2)18-17-15(14-9-7-8-10-16(14)21-17)11-12-22(18)19(23)24-20(3,4)5/h7-10,13,18,21H,6,11-12H2,1-5H3
InChIKeyPKEPMZUGZGVIOZ-UHFFFAOYSA-N
MW328.46 g/mol
LogP5.05
Rot. Bonds2

About tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 85409758) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID85409758
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Nametert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCC(C)C1c2[nH]c3ccccc3c2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O2/c1-6-13(2)18-17-15(14-9-7-8-10-16(14)21-17)11-12-22(18)19(23)24-20(3,4)5/h7-10,13,18,21H,6,11-12H2,1-5H3
InChIKeyPKEPMZUGZGVIOZ-UHFFFAOYSA-N
XLogP5.05
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 85409758) is tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCC(C)C1c2[nH]c3ccccc3c2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is PKEPMZUGZGVIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-6-13(2)18-17-15(14-9-7-8-10-16(14)21-17)11-12-22(18)19(23)24-20(3,4)5/h7-10,13,18,21H,6,11-12H2,1-5H3.
What are the key properties of tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 328.46 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 85409758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).