tert-butyl 1-but-3-enyl-3,4-dipropylpyrido[3,4-b]indole-9-carboxylate

C26H34N2O2 — CID 53467884

IUPACtert-butyl 1-but-3-enyl-3,4-dipropylpyrido[3,4-b]indole-9-carboxylate
SMILESC=CCCc1nc(CCC)c(CCC)c2c3ccccc3n(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C26H34N2O2/c1-7-10-16-21-24-23(18(13-8-2)20(27-21)14-9-3)19-15-11-12-17-22(19)28(24)25(29)30-26(4,5)6/h7,11-12,15,17H,1,8-10,13-14,16H2,2-6H3
InChIKeyDBCATDPRIJFKCN-UHFFFAOYSA-N
MW406.57 g/mol
LogP7.00
Rot. Bonds7

About tert-butyl 1-but-3-enyl-3,4-dipropylpyrido[3,4-b]indole-9-carboxylate

tert-butyl 1-but-3-enyl-3,4-dipropylpyrido[3,4-b]indole-9-carboxylate (PubChem CID 53467884) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is tert-butyl 1-but-3-enyl-3,4-dipropylpyrido[3,4-b]indole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-but-3-enyl-3,4-dipropylpyrido[3,4-b]indole-9-carboxylate
PubChem CID53467884
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Nametert-butyl 1-but-3-enyl-3,4-dipropylpyrido[3,4-b]indole-9-carboxylate
SMILESC=CCCc1nc(CCC)c(CCC)c2c3ccccc3n(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C26H34N2O2/c1-7-10-16-21-24-23(18(13-8-2)20(27-21)14-9-3)19-15-11-12-17-22(19)28(24)25(29)30-26(4,5)6/h7,11-12,15,17H,1,8-10,13-14,16H2,2-6H3
InChIKeyDBCATDPRIJFKCN-UHFFFAOYSA-N
XLogP7.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate
CID 53468109
tert-butyl 3-benzyl-2-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate
CID 164671045
tert-butyl 2-oxo-4-phenylquinazoline-1-carboxylate
CID 84819280
tert-butyl 2-prop-2-enylindole-1-carboxylate
CID 71425523
tert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate
CID 134947943
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
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 3-hexylpyrido[3,4-b]indole-9-carboxylate
CID 135059896
7-O-tert-butyl 5-O-ethyl benzo[c]carbazole-5,7-dicarboxylate
CID 122233617
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
tert-butyl 4-[4-(2-oxoethyl)piperazin-1-yl]carbazole-9-carboxylate
CID 140960025

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-but-3-enyl-3,4-dipropylpyrido[3,4-b]indole-9-carboxylate?
The IUPAC name of tert-butyl 1-but-3-enyl-3,4-dipropylpyrido[3,4-b]indole-9-carboxylate (CID 53467884) is tert-butyl 1-but-3-enyl-3,4-dipropylpyrido[3,4-b]indole-9-carboxylate.
What is the SMILES notation for tert-butyl 1-but-3-enyl-3,4-dipropylpyrido[3,4-b]indole-9-carboxylate?
The canonical SMILES for tert-butyl 1-but-3-enyl-3,4-dipropylpyrido[3,4-b]indole-9-carboxylate is C=CCCc1nc(CCC)c(CCC)c2c3ccccc3n(C(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl 1-but-3-enyl-3,4-dipropylpyrido[3,4-b]indole-9-carboxylate?
The InChIKey is DBCATDPRIJFKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-7-10-16-21-24-23(18(13-8-2)20(27-21)14-9-3)19-15-11-12-17-22(19)28(24)25(29)30-26(4,5)6/h7,11-12,15,17H,1,8-10,13-14,16H2,2-6H3.
What are the key properties of tert-butyl 1-but-3-enyl-3,4-dipropylpyrido[3,4-b]indole-9-carboxylate?
tert-butyl 1-but-3-enyl-3,4-dipropylpyrido[3,4-b]indole-9-carboxylate has a molecular weight of 406.57 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-but-3-enyl-3,4-dipropylpyrido[3,4-b]indole-9-carboxylate is sourced from PubChem (CID 53467884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).