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

C23H24F2N2O4S — CID 25018931

IUPACethyl 4-[8-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate
SMILESCCOC(=O)CCCn1c2c(c3cc(F)ccc31)CN(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C23H24F2N2O4S/c1-2-31-23(28)4-3-12-27-21-10-7-17(25)14-19(21)20-15-26(13-11-22(20)27)32(29,30)18-8-5-16(24)6-9-18/h5-10,14H,2-4,11-13,15H2,1H3
InChIKeyQLKYOKSIZWSJRC-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.01
Rot. Bonds7

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

ethyl 4-[8-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate (PubChem CID 25018931) has the molecular formula C23H24F2N2O4S and a molecular weight of 462.52 g/mol. Its IUPAC name is ethyl 4-[8-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[8-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate
PubChem CID25018931
Molecular FormulaC23H24F2N2O4S
Molecular Weight462.52 g/mol
Exact Mass462.14
IUPAC Nameethyl 4-[8-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate
SMILESCCOC(=O)CCCn1c2c(c3cc(F)ccc31)CN(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C23H24F2N2O4S/c1-2-31-23(28)4-3-12-27-21-10-7-17(25)14-19(21)20-15-26(13-11-22(20)27)32(29,30)18-8-5-16(24)6-9-18/h5-10,14H,2-4,11-13,15H2,1H3
InChIKeyQLKYOKSIZWSJRC-UHFFFAOYSA-N
XLogP4.01
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.01
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-[8-fluoro-2-(4-fluorophenyl)sulfonyl-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

2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 71063710
ethyl 3-[2-[(4-chlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate
CID 71063825
tert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
CID 71695177
ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate
CID 141187924
2-ethoxycarbonyl-5-(3-hydroxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
CID 112719792
ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
CID 25019202
ethyl 4-[5-(pyridin-4-ylmethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butanoate
CID 68927277
2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 91054808
ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate;hydrochloride
CID 146061136
ethyl 4-[(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]benzoate
CID 42883379
ethyl 2-[(3S)-6-fluoro-3-[(4-nitrophenyl)sulfonyl-propylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123375829
ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate
CID 58159547

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[8-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate?
The IUPAC name of ethyl 4-[8-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate (CID 25018931) is ethyl 4-[8-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate.
What is the SMILES notation for ethyl 4-[8-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate?
The canonical SMILES for ethyl 4-[8-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate is CCOC(=O)CCCn1c2c(c3cc(F)ccc31)CN(S(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of ethyl 4-[8-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate?
The InChIKey is QLKYOKSIZWSJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O4S/c1-2-31-23(28)4-3-12-27-21-10-7-17(25)14-19(21)20-15-26(13-11-22(20)27)32(29,30)18-8-5-16(24)6-9-18/h5-10,14H,2-4,11-13,15H2,1H3.
What are the key properties of ethyl 4-[8-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate?
ethyl 4-[8-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate has a molecular weight of 462.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[8-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate is sourced from PubChem (CID 25018931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).