tert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate

C22H28N2O2 — CID 135059896

IUPACtert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate
SMILESCCCCCCc1cc2c3ccccc3n(C(=O)OC(C)(C)C)c2cn1
InChIInChI=1S/C22H28N2O2/c1-5-6-7-8-11-16-14-18-17-12-9-10-13-19(17)24(20(18)15-23-16)21(25)26-22(2,3)4/h9-10,12-15H,5-8,11H2,1-4H3
InChIKeyBCSGUDMKJWPBBI-UHFFFAOYSA-N
MW352.48 g/mol
LogP6.10
Rot. Bonds5

About tert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate

tert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate (PubChem CID 135059896) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is tert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate
PubChem CID135059896
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Nametert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate
SMILESCCCCCCc1cc2c3ccccc3n(C(=O)OC(C)(C)C)c2cn1
InChIInChI=1S/C22H28N2O2/c1-5-6-7-8-11-16-14-18-17-12-9-10-13-19(17)24(20(18)15-23-16)21(25)26-22(2,3)4/h9-10,12-15H,5-8,11H2,1-4H3
InChIKeyBCSGUDMKJWPBBI-UHFFFAOYSA-N
XLogP6.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid
CID 174682016
tert-butyl 3-[2-(hydroxyamino)oxyethylcarbamoyl]pyrido[3,4-b]indole-9-carboxylate
CID 141337720
tert-butyl 3-[2-(decanoylamino)acetyl]-2-hydroxyindole-1-carboxylate
CID 136961297
5-methyl-3-octylpyrido[4,3-b]indole
CID 11426410
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
tert-butyl 2-oxo-4-phenylquinazoline-1-carboxylate
CID 84819280
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
2-methyltetradecan-2-yl 3,6-dibromocarbazole-9-carboxylate
CID 66906660
tert-butyl 2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-10-carboxylate
CID 122202526
tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
CID 133054826
tert-butyl 2-(9-octylcarbazol-2-yl)oxyacetate
CID 56659253
1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate
CID 59409118

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate?
The IUPAC name of tert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate (CID 135059896) is tert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate.
What is the SMILES notation for tert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate?
The canonical SMILES for tert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate is CCCCCCc1cc2c3ccccc3n(C(=O)OC(C)(C)C)c2cn1.
What is the InChIKey of tert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate?
The InChIKey is BCSGUDMKJWPBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-5-6-7-8-11-16-14-18-17-12-9-10-13-19(17)24(20(18)15-23-16)21(25)26-22(2,3)4/h9-10,12-15H,5-8,11H2,1-4H3.
What are the key properties of tert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate?
tert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate has a molecular weight of 352.48 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate is sourced from PubChem (CID 135059896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).