2-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C24H26N4O2S — CID 31018283

IUPAC2-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCS(=O)(=O)c1ncc(CN2CCc3c([nH]c4ccccc34)C2)n1Cc1ccccc1
InChIInChI=1S/C24H26N4O2S/c1-2-31(29,30)24-25-14-19(28(24)15-18-8-4-3-5-9-18)16-27-13-12-21-20-10-6-7-11-22(20)26-23(21)17-27/h3-11,14,26H,2,12-13,15-17H2,1H3
InChIKeyUCSKHWKWAZAVLL-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.76
Rot. Bonds6

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

2-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 31018283) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID31018283
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name2-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCS(=O)(=O)c1ncc(CN2CCc3c([nH]c4ccccc34)C2)n1Cc1ccccc1
InChIInChI=1S/C24H26N4O2S/c1-2-31(29,30)24-25-14-19(28(24)15-18-8-4-3-5-9-18)16-27-13-12-21-20-10-6-7-11-22(20)26-23(21)17-27/h3-11,14,26H,2,12-13,15-17H2,1H3
InChIKeyUCSKHWKWAZAVLL-UHFFFAOYSA-N
XLogP3.76
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 766064
2-(quinolin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 3867472
2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 136550652
(3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 29213485
2-[(3-methylthiophen-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 40514091
1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propane-1-sulfonic acid
CID 87851999
2-(piperidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 22154185
2-benzyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 15321506
ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 156709486
2-fluoro-2-methyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol
CID 156709538
2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 117014262
N-methyl-N-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)acetamide
CID 130265518

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 31018283) is 2-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCS(=O)(=O)c1ncc(CN2CCc3c([nH]c4ccccc34)C2)n1Cc1ccccc1.
What is the InChIKey of 2-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is UCSKHWKWAZAVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-2-31(29,30)24-25-14-19(28(24)15-18-8-4-3-5-9-18)16-27-13-12-21-20-10-6-7-11-22(20)26-23(21)17-27/h3-11,14,26H,2,12-13,15-17H2,1H3.
What are the key properties of 2-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 434.57 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 31018283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).