1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butane-1,4-dione

C25H27FN4O4S — CID 30858190

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C25H27FN4O4S/c26-18-6-7-22-20(16-18)21-17-29(11-10-23(21)27-22)25(32)9-8-24(31)28-12-14-30(15-13-28)35(33,34)19-4-2-1-3-5-19/h1-7,16,27H,8-15,17H2
InChIKeyOUVNBJNSMXGYEY-UHFFFAOYSA-N
MW498.58 g/mol
LogP2.51
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butane-1,4-dione

1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butane-1,4-dione (PubChem CID 30858190) has the molecular formula C25H27FN4O4S and a molecular weight of 498.58 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butane-1,4-dione
PubChem CID30858190
Molecular FormulaC25H27FN4O4S
Molecular Weight498.58 g/mol
Exact Mass498.17
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C25H27FN4O4S/c26-18-6-7-22-20(16-18)21-17-29(11-10-23(21)27-22)25(32)9-8-24(31)28-12-14-30(15-13-28)35(33,34)19-4-2-1-3-5-19/h1-7,16,27H,8-15,17H2
InChIKeyOUVNBJNSMXGYEY-UHFFFAOYSA-N
XLogP2.51
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione
CID 29130808
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one
CID 125138508
4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide
CID 29132141
[4-(benzenesulfonyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanone
CID 27509510
(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylphenyl)methanone
CID 32836266
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-methyltetrazol-1-yl)propan-1-one
CID 91779233
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutane-1,4-dione
CID 4820420
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
2-(2-fluorophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089708
2-(3,4-dimethoxyphenyl)-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 42582210
1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one
CID 32856310
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 30858205

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butane-1,4-dione (CID 30858190) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butane-1,4-dione is O=C(CCC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butane-1,4-dione?
The InChIKey is OUVNBJNSMXGYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4S/c26-18-6-7-22-20(16-18)21-17-29(11-10-23(21)27-22)25(32)9-8-24(31)28-12-14-30(15-13-28)35(33,34)19-4-2-1-3-5-19/h1-7,16,27H,8-15,17H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butane-1,4-dione?
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butane-1,4-dione has a molecular weight of 498.58 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butane-1,4-dione is sourced from PubChem (CID 30858190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).