2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

C24H27BrN4O — CID 30863873

IUPAC2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)N1CCc2[nH]c3ccc(Br)cc3c2C1
InChIInChI=1S/C24H27BrN4O/c25-19-6-7-22-20(14-19)21-16-29(9-8-23(21)26-22)24(30)17-28-12-10-27(11-13-28)15-18-4-2-1-3-5-18/h1-7,14,26H,8-13,15-17H2
InChIKeyROGZNHJQUBJMFA-UHFFFAOYSA-N
MW467.41 g/mol
LogP3.63
Rot. Bonds4

About 2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (PubChem CID 30863873) has the molecular formula C24H27BrN4O and a molecular weight of 467.41 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
PubChem CID30863873
Molecular FormulaC24H27BrN4O
Molecular Weight467.41 g/mol
Exact Mass466.14
IUPAC Name2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)N1CCc2[nH]c3ccc(Br)cc3c2C1
InChIInChI=1S/C24H27BrN4O/c25-19-6-7-22-20(14-19)21-16-29(9-8-23(21)26-22)24(30)17-28-12-10-27(11-13-28)15-18-4-2-1-3-5-18/h1-7,14,26H,8-13,15-17H2
InChIKeyROGZNHJQUBJMFA-UHFFFAOYSA-N
XLogP3.63
TPSA42.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 30863859
8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid
CID 175679371
1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one
CID 32856310
1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 86874951
2-[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 86895266
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-fluorophenyl)methanone
CID 32854805
2-(6-bromoindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 71753370
2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 86879179
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 43060963
1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidine-4-carboxamide
CID 933647
2-propanoyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 56766556
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one
CID 42506667

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (CID 30863873) is 2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is O=C(CN1CCN(Cc2ccccc2)CC1)N1CCc2[nH]c3ccc(Br)cc3c2C1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The InChIKey is ROGZNHJQUBJMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O/c25-19-6-7-22-20(14-19)21-16-29(9-8-23(21)26-22)24(30)17-28-12-10-27(11-13-28)15-18-4-2-1-3-5-18/h1-7,14,26H,8-13,15-17H2.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone has a molecular weight of 467.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is sourced from PubChem (CID 30863873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).