ethyl 4-[2-(benzenesulfonyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate

C23H25FN2O4S — CID 25018930

IUPACethyl 4-[2-(benzenesulfonyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate
SMILESCCOC(=O)CCCn1c2c(c3cc(F)ccc31)CN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C23H25FN2O4S/c1-2-30-23(27)9-6-13-26-21-11-10-17(24)15-19(21)20-16-25(14-12-22(20)26)31(28,29)18-7-4-3-5-8-18/h3-5,7-8,10-11,15H,2,6,9,12-14,16H2,1H3
InChIKeyFMGYCBAFHRFCAY-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.87
Rot. Bonds7

About ethyl 4-[2-(benzenesulfonyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate

ethyl 4-[2-(benzenesulfonyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate (PubChem CID 25018930) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl 4-[2-(benzenesulfonyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(benzenesulfonyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate
PubChem CID25018930
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC Nameethyl 4-[2-(benzenesulfonyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate
SMILESCCOC(=O)CCCn1c2c(c3cc(F)ccc31)CN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C23H25FN2O4S/c1-2-30-23(27)9-6-13-26-21-11-10-17(24)15-19(21)20-16-25(14-12-22(20)26)31(28,29)18-7-4-3-5-8-18/h3-5,7-8,10-11,15H,2,6,9,12-14,16H2,1H3
InChIKeyFMGYCBAFHRFCAY-UHFFFAOYSA-N
XLogP3.87
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-(benzenesulfonyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ramatroban
CID 123879
MK-7246
CID 45268455
Cay-10471
CID 11384493
[(3R)-3-{[(4-fluorophenyl)sulfonyl](methyl)amino}-1,2,3,4-tetrahydro-9H-carbazol-9-yl]acetic acid
CID 25817650
[3-((R)-4-Fluoro-benzenesulfonylamino)-1,2,3,4-tetrahydro-carbazol-9-yl]-acetic acid
CID 11545850
3-[3-[(4-Fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 5036
2-[3-[2-[Benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid
CID 23661689
2-[3-[2-[(3,5-Ditritiophenyl)methyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid
CID 44443308
2-[(7R)-3,4-difluoro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 53319320
1-(4-Fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10091613
[6-(4-Fluoro-benzenesulfonylamino)-1,2,3,4-tetrahydro-carbazol-9-yl]-acetic acid
CID 44390242
MK-7246 S enantiomer
CID 53320594

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(benzenesulfonyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate?
The IUPAC name of ethyl 4-[2-(benzenesulfonyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate (CID 25018930) is ethyl 4-[2-(benzenesulfonyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate.
What is the SMILES notation for ethyl 4-[2-(benzenesulfonyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate?
The canonical SMILES for ethyl 4-[2-(benzenesulfonyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate is CCOC(=O)CCCn1c2c(c3cc(F)ccc31)CN(S(=O)(=O)c1ccccc1)CC2.
What is the InChIKey of ethyl 4-[2-(benzenesulfonyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate?
The InChIKey is FMGYCBAFHRFCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c1-2-30-23(27)9-6-13-26-21-11-10-17(24)15-19(21)20-16-25(14-12-22(20)26)31(28,29)18-7-4-3-5-8-18/h3-5,7-8,10-11,15H,2,6,9,12-14,16H2,1H3.
What are the key properties of ethyl 4-[2-(benzenesulfonyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate?
ethyl 4-[2-(benzenesulfonyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate has a molecular weight of 444.53 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(benzenesulfonyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate is sourced from PubChem (CID 25018930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).