2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C24H30N2 — CID 101495867

IUPAC2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCCCCC1c2[nH]c3ccccc3c2CCN1Cc1ccccc1
InChIInChI=1S/C24H30N2/c1-2-3-4-8-15-23-24-21(20-13-9-10-14-22(20)25-24)16-17-26(23)18-19-11-6-5-7-12-19/h5-7,9-14,23,25H,2-4,8,15-18H2,1H3
InChIKeyBDNFTLVQGOEQQM-UHFFFAOYSA-N
MW346.52 g/mol
LogP6.24
Rot. Bonds7

About 2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 101495867) has the molecular formula C24H30N2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID101495867
Molecular FormulaC24H30N2
Molecular Weight346.52 g/mol
Exact Mass346.24
IUPAC Name2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCCCCC1c2[nH]c3ccccc3c2CCN1Cc1ccccc1
InChIInChI=1S/C24H30N2/c1-2-3-4-8-15-23-24-21(20-13-9-10-14-22(20)25-24)16-17-26(23)18-19-11-6-5-7-12-19/h5-7,9-14,23,25H,2-4,8,15-18H2,1H3
InChIKeyBDNFTLVQGOEQQM-UHFFFAOYSA-N
XLogP6.24
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-1-(2-phenylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102237020
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
2-benzyl-1-methyl-7-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 122679538
1-(4-methoxyphenyl)-2-tetradecyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167142756
2-(1,3-benzodioxol-4-ylmethyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 4521698
2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10451427
1-benzyl-5-dodecylimidazolidine-2,4-dione
CID 57096374
[5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
CID 45231861
1-(2-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45196795
(1R,3S)-1-butyl-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 40523224

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 101495867) is 2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCCCCCC1c2[nH]c3ccccc3c2CCN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is BDNFTLVQGOEQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2/c1-2-3-4-8-15-23-24-21(20-13-9-10-14-22(20)25-24)16-17-26(23)18-19-11-6-5-7-12-19/h5-7,9-14,23,25H,2-4,8,15-18H2,1H3.
What are the key properties of 2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 346.52 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 101495867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).