6-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one

C29H27N3O — CID 155194678

IUPAC6-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
SMILESO=C1Nc2ccc(Cc3ccc(CN4CCN(c5ccccc5)CC4)cc3)c3cccc1c23
InChIInChI=1S/C29H27N3O/c33-29-26-8-4-7-25-23(13-14-27(30-29)28(25)26)19-21-9-11-22(12-10-21)20-31-15-17-32(18-16-31)24-5-2-1-3-6-24/h1-14H,15-20H2,(H,30,33)
InChIKeyITQOBJCFJCVUCO-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.32
Rot. Bonds5

About 6-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one

6-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one (PubChem CID 155194678) has the molecular formula C29H27N3O and a molecular weight of 433.56 g/mol. Its IUPAC name is 6-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
PubChem CID155194678
Molecular FormulaC29H27N3O
Molecular Weight433.56 g/mol
Exact Mass433.22
IUPAC Name6-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
SMILESO=C1Nc2ccc(Cc3ccc(CN4CCN(c5ccccc5)CC4)cc3)c3cccc1c23
InChIInChI=1S/C29H27N3O/c33-29-26-8-4-7-25-23(13-14-27(30-29)28(25)26)19-21-9-11-22(12-10-21)20-31-15-17-32(18-16-31)24-5-2-1-3-6-24/h1-14H,15-20H2,(H,30,33)
InChIKeyITQOBJCFJCVUCO-UHFFFAOYSA-N
XLogP5.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
CID 155194505
6-[[4-[(1R)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
CID 155207658
5-(1-benzyl-4-hydroxypiperidin-4-yl)-1H-benzo[cd]indol-2-one
CID 163258568
6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
CID 155194343
7-(4-benzylpiperazin-1-yl)-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one
CID 163257979
2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168519018
1-[[4-(fluoromethyl)phenyl]methyl]-4-phenylpiperazine
CID 11859050
(3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207568
CID 174023468
CID 174023468
1,4-bis(chloromethyl)benzene;3-bromopiperidine-2,6-dione;1-[[4-(chloromethyl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine;6-methyl-1H-benzo[cd]indol-2-one;3-[2-oxo-6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;1-(2,2,2-trifluoroethyl)piperazine;6-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
CID 167691990
1-[(4-methylsulfonylphenyl)methyl]-4-phenylpiperazine
CID 141118596
N-methyl-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1364206

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one?
The IUPAC name of 6-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one (CID 155194678) is 6-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 6-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one?
The canonical SMILES for 6-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one is O=C1Nc2ccc(Cc3ccc(CN4CCN(c5ccccc5)CC4)cc3)c3cccc1c23.
What is the InChIKey of 6-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one?
The InChIKey is ITQOBJCFJCVUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O/c33-29-26-8-4-7-25-23(13-14-27(30-29)28(25)26)19-21-9-11-22(12-10-21)20-31-15-17-32(18-16-31)24-5-2-1-3-6-24/h1-14H,15-20H2,(H,30,33).
What are the key properties of 6-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one?
6-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one has a molecular weight of 433.56 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 155194678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).