2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C26H26N2 — CID 102237020

IUPAC2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESc1ccc(CCC2c3[nH]c4ccccc4c3CCN2Cc2ccccc2)cc1
InChIInChI=1S/C26H26N2/c1-3-9-20(10-4-1)15-16-25-26-23(22-13-7-8-14-24(22)27-26)17-18-28(25)19-21-11-5-2-6-12-21/h1-14,25,27H,15-19H2
InChIKeyQQJPLKOQCAVMMG-UHFFFAOYSA-N
MW366.51 g/mol
LogP5.90
Rot. Bonds5

About 2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 102237020) has the molecular formula C26H26N2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID102237020
Molecular FormulaC26H26N2
Molecular Weight366.51 g/mol
Exact Mass366.21
IUPAC Name2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESc1ccc(CCC2c3[nH]c4ccccc4c3CCN2Cc2ccccc2)cc1
InChIInChI=1S/C26H26N2/c1-3-9-20(10-4-1)15-16-25-26-23(22-13-7-8-14-24(22)27-26)17-18-28(25)19-21-11-5-2-6-12-21/h1-14,25,27H,15-19H2
InChIKeyQQJPLKOQCAVMMG-UHFFFAOYSA-N
XLogP5.90
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.90
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-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 101495867
2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid
CID 68562428
2-benzyl-1-[2-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 11102063
(1R)-1-ethyl-2-(naphthalen-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71567690
(8R)-6-cyclopropyl-2-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 102281253
2-benzyl-1-methyl-7-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 122679538
1-(2-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45196795
(2S)-4-benzyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one
CID 23254438
[5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
CID 45231861
2-(1,3-benzodioxol-4-ylmethyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 4521698
6-(furan-2-ylmethyl)-2-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3749652
2-(2-phenylethyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4272056

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 102237020) is 2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is c1ccc(CCC2c3[nH]c4ccccc4c3CCN2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is QQJPLKOQCAVMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2/c1-3-9-20(10-4-1)15-16-25-26-23(22-13-7-8-14-24(22)27-26)17-18-28(25)19-21-11-5-2-6-12-21/h1-14,25,27H,15-19H2.
What are the key properties of 2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 366.51 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 102237020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).