1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione

C21H22FN3O3 — CID 9330466

IUPAC1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
SMILESCOc1ccc(F)cc1CN1CCN(CN2C(=O)C(=O)c3ccccc32)CC1
InChIInChI=1S/C21H22FN3O3/c1-28-19-7-6-16(22)12-15(19)13-23-8-10-24(11-9-23)14-25-18-5-3-2-4-17(18)20(26)21(25)27/h2-7,12H,8-11,13-14H2,1H3
InChIKeyXZFBGBNZRHWNQZ-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.14
Rot. Bonds5

About 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione

1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione (PubChem CID 9330466) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
PubChem CID9330466
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
SMILESCOc1ccc(F)cc1CN1CCN(CN2C(=O)C(=O)c3ccccc32)CC1
InChIInChI=1S/C21H22FN3O3/c1-28-19-7-6-16(22)12-15(19)13-23-8-10-24(11-9-23)14-25-18-5-3-2-4-17(18)20(26)21(25)27/h2-7,12H,8-11,13-14H2,1H3
InChIKeyXZFBGBNZRHWNQZ-UHFFFAOYSA-N
XLogP2.14
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]indole-2,3-dione;dihydrochloride
CID 23363958
(3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9330687
(3aR,7aS)-2-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9330643
1-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]indole-2,3-dione
CID 9282637
1-(2-chlorophenyl)sulfonyl-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 38749302
1-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 7029246
1'-[(5-fluoro-2-methoxyphenyl)methyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 56884415
1-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 7029286
2-[[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione
CID 19583337
1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-propan-2-ylindole-2,3-dione;dihydrochloride
CID 23363923
5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 9171044
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 35881835

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione?
The IUPAC name of 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione (CID 9330466) is 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione?
The canonical SMILES for 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione is COc1ccc(F)cc1CN1CCN(CN2C(=O)C(=O)c3ccccc32)CC1.
What is the InChIKey of 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione?
The InChIKey is XZFBGBNZRHWNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-28-19-7-6-16(22)12-15(19)13-23-8-10-24(11-9-23)14-25-18-5-3-2-4-17(18)20(26)21(25)27/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione?
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione has a molecular weight of 383.42 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 9330466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).