tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

C20H28N2O2 — CID 156776138

IUPACtert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCC(C)Cn1c2c(c3ccccc31)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H28N2O2/c1-14(2)12-22-17-9-7-6-8-15(17)16-13-21(11-10-18(16)22)19(23)24-20(3,4)5/h6-9,14H,10-13H2,1-5H3
InChIKeyFQBVUKKZMZNERT-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.59
Rot. Bonds2

About tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 156776138) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
PubChem CID156776138
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Nametert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCC(C)Cn1c2c(c3ccccc31)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H28N2O2/c1-14(2)12-22-17-9-7-6-8-15(17)16-13-21(11-10-18(16)22)19(23)24-20(3,4)5/h6-9,14H,10-13H2,1-5H3
InChIKeyFQBVUKKZMZNERT-UHFFFAOYSA-N
XLogP4.59
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 156776138) is tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is CC(C)Cn1c2c(c3ccccc31)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The InChIKey is FQBVUKKZMZNERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-14(2)12-22-17-9-7-6-8-15(17)16-13-21(11-10-18(16)22)19(23)24-20(3,4)5/h6-9,14H,10-13H2,1-5H3.
What are the key properties of tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 328.46 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 156776138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).