6-[[4-[(1R)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]-1H-benzo[cd]indol-2-one

C30H28FN3O — CID 155207658

IUPAC6-[[4-[(1R)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
SMILESC[C@H](c1ccc(Cc2ccc3c4c(cccc24)C(=O)N3)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C30H28FN3O/c1-20(33-15-17-34(18-16-33)28-8-3-2-7-26(28)31)22-11-9-21(10-12-22)19-23-13-14-27-29-24(23)5-4-6-25(29)30(35)32-27/h2-14,20H,15-19H2,1H3,(H,32,35)/t20-/m1/s1
InChIKeyNDRMCZKGAILITF-HXUWFJFHSA-N
MW465.57 g/mol
LogP6.02
Rot. Bonds5

About 6-[[4-[(1R)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]-1H-benzo[cd]indol-2-one

6-[[4-[(1R)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]-1H-benzo[cd]indol-2-one (PubChem CID 155207658) has the molecular formula C30H28FN3O and a molecular weight of 465.57 g/mol. Its IUPAC name is 6-[[4-[(1R)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[[4-[(1R)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
PubChem CID155207658
Molecular FormulaC30H28FN3O
Molecular Weight465.57 g/mol
Exact Mass465.22
IUPAC Name6-[[4-[(1R)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
SMILESC[C@H](c1ccc(Cc2ccc3c4c(cccc24)C(=O)N3)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C30H28FN3O/c1-20(33-15-17-34(18-16-33)28-8-3-2-7-26(28)31)22-11-9-21(10-12-22)19-23-13-14-27-29-24(23)5-4-6-25(29)30(35)32-27/h2-14,20H,15-19H2,1H3,(H,32,35)/t20-/m1/s1
InChIKeyNDRMCZKGAILITF-HXUWFJFHSA-N
XLogP6.02
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[[4-[(1R)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]-1H-benzo[cd]indol-2-one with MolForge

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Related Compounds

6-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
CID 155194678
6-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
CID 155194505
6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-1H-benzo[cd]indol-2-one
CID 155194343
4-[4-(1-phenylethyl)piperazin-1-yl]-2,3-dihydroisoindol-1-one
CID 91562697
2-[1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135620653
(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
1-bromopropane;ethane;3-fluoro-4-[4-[[1-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-3-yl]methyl]piperazin-1-yl]benzonitrile
CID 155710193
2-[4-(2-fluorophenyl)piperazin-1-yl]pentan-3-one
CID 64868635
6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;2,2,2-trifluoroacetaldehyde
CID 175762788
[4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl] 2,2,2-trifluoroacetate
CID 155194514
(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 93355134
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide
CID 42389029

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(1R)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]-1H-benzo[cd]indol-2-one?
The IUPAC name of 6-[[4-[(1R)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]-1H-benzo[cd]indol-2-one (CID 155207658) is 6-[[4-[(1R)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 6-[[4-[(1R)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]-1H-benzo[cd]indol-2-one?
The canonical SMILES for 6-[[4-[(1R)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]-1H-benzo[cd]indol-2-one is C[C@H](c1ccc(Cc2ccc3c4c(cccc24)C(=O)N3)cc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 6-[[4-[(1R)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]-1H-benzo[cd]indol-2-one?
The InChIKey is NDRMCZKGAILITF-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H28FN3O/c1-20(33-15-17-34(18-16-33)28-8-3-2-7-26(28)31)22-11-9-21(10-12-22)19-23-13-14-27-29-24(23)5-4-6-25(29)30(35)32-27/h2-14,20H,15-19H2,1H3,(H,32,35)/t20-/m1/s1.
What are the key properties of 6-[[4-[(1R)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]-1H-benzo[cd]indol-2-one?
6-[[4-[(1R)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]-1H-benzo[cd]indol-2-one has a molecular weight of 465.57 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(1R)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 155207658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).