1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-fluorophenyl)iminoindol-2-one

C27H26FN3O — CID 3611317

IUPAC1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-fluorophenyl)iminoindol-2-one
SMILESO=C1/C(=N\c2cccc(F)c2)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H26FN3O/c28-22-9-6-10-23(18-22)29-26-24-11-4-5-12-25(24)31(27(26)32)19-30-15-13-21(14-16-30)17-20-7-2-1-3-8-20/h1-12,18,21H,13-17,19H2/b29-26-
InChIKeyAGIAWQKZZSPRQK-WCTVFOPTSA-N
MW427.52 g/mol
LogP5.21
Rot. Bonds5

About 1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-fluorophenyl)iminoindol-2-one

1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-fluorophenyl)iminoindol-2-one (PubChem CID 3611317) has the molecular formula C27H26FN3O and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-fluorophenyl)iminoindol-2-one.

Molecular Properties

Compound Name1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-fluorophenyl)iminoindol-2-one
PubChem CID3611317
Molecular FormulaC27H26FN3O
Molecular Weight427.52 g/mol
Exact Mass427.21
IUPAC Name1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-fluorophenyl)iminoindol-2-one
SMILESO=C1/C(=N\c2cccc(F)c2)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H26FN3O/c28-22-9-6-10-23(18-22)29-26-24-11-4-5-12-25(24)31(27(26)32)19-30-15-13-21(14-16-30)17-20-7-2-1-3-8-20/h1-12,18,21H,13-17,19H2/b29-26-
InChIKeyAGIAWQKZZSPRQK-WCTVFOPTSA-N
XLogP5.21
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4-benzylpiperidin-1-yl)methyl]-3-(3,5-dimethylphenyl)iminoindol-2-one
CID 17370028
1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one
CID 1077253
1-[(4-benzylpiperidin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]iminoindol-2-one
CID 3995392
1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 1041520
3-(3-bromophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one
CID 1239300
2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 674319
1-[(4-benzylpiperazin-1-yl)methyl]-3-[4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]iminoindol-2-one
CID 100817066
3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one
CID 17385517
1-(piperidin-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 3463607
3-(3-chlorophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one
CID 1281804
3-phenylimino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 1254994
3-(3-bromophenyl)imino-1-[(3-methylpiperidin-1-yl)methyl]indol-2-one
CID 17370095

Frequently Asked Questions

What is the IUPAC name of 1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-fluorophenyl)iminoindol-2-one?
The IUPAC name of 1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-fluorophenyl)iminoindol-2-one (CID 3611317) is 1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-fluorophenyl)iminoindol-2-one.
What is the SMILES notation for 1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-fluorophenyl)iminoindol-2-one?
The canonical SMILES for 1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-fluorophenyl)iminoindol-2-one is O=C1/C(=N\c2cccc(F)c2)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-fluorophenyl)iminoindol-2-one?
The InChIKey is AGIAWQKZZSPRQK-WCTVFOPTSA-N. The full InChI is InChI=1S/C27H26FN3O/c28-22-9-6-10-23(18-22)29-26-24-11-4-5-12-25(24)31(27(26)32)19-30-15-13-21(14-16-30)17-20-7-2-1-3-8-20/h1-12,18,21H,13-17,19H2/b29-26-.
What are the key properties of 1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-fluorophenyl)iminoindol-2-one?
1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-fluorophenyl)iminoindol-2-one has a molecular weight of 427.52 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-fluorophenyl)iminoindol-2-one is sourced from PubChem (CID 3611317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).