2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C21H24N2 — CID 118880821

IUPAC2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC(C)(C)N1CCc2c([nH]c3ccccc23)C1c1ccccc1
InChIInChI=1S/C21H24N2/c1-21(2,3)23-14-13-17-16-11-7-8-12-18(16)22-19(17)20(23)15-9-5-4-6-10-15/h4-12,20,22H,13-14H2,1-3H3
InChIKeyUFVOVFRYEBVTER-UHFFFAOYSA-N
MW304.44 g/mol
LogP4.91
Rot. Bonds1

About 2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 118880821) has the molecular formula C21H24N2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID118880821
Molecular FormulaC21H24N2
Molecular Weight304.44 g/mol
Exact Mass304.19
IUPAC Name2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC(C)(C)N1CCc2c([nH]c3ccccc23)C1c1ccccc1
InChIInChI=1S/C21H24N2/c1-21(2,3)23-14-13-17-16-11-7-8-12-18(16)22-19(17)20(23)15-9-5-4-6-10-15/h4-12,20,22H,13-14H2,1-3H3
InChIKeyUFVOVFRYEBVTER-UHFFFAOYSA-N
XLogP4.91
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 91365347
(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate
CID 67696379
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
(1R)-2-[(1R)-1-naphthalen-1-ylethyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10993114
(2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene
CID 10381147
[4-(dimethylamino)phenyl]-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 25217359
(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 5213345
1-[(1R)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one
CID 42394750
2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride
CID 21156229
(E)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 15887787

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 118880821) is 2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC(C)(C)N1CCc2c([nH]c3ccccc23)C1c1ccccc1.
What is the InChIKey of 2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is UFVOVFRYEBVTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2/c1-21(2,3)23-14-13-17-16-11-7-8-12-18(16)22-19(17)20(23)15-9-5-4-6-10-15/h4-12,20,22H,13-14H2,1-3H3.
What are the key properties of 2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 304.44 g/mol, XLogP of 4.91, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 118880821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).