2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

C19H23FN2O4 — CID 71063710

IUPAC2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESCCOC(=O)CCCN1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C19H23FN2O4/c1-2-26-19(25)4-3-8-21-9-7-17-15(11-21)14-10-13(20)5-6-16(14)22(17)12-18(23)24/h5-6,10H,2-4,7-9,11-12H2,1H3,(H,23,24)
InChIKeyOBKHPMNAYGZVBS-UHFFFAOYSA-N
MW362.40 g/mol
LogP2.57
Rot. Bonds7

About 2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (PubChem CID 71063710) has the molecular formula C19H23FN2O4 and a molecular weight of 362.40 g/mol. Its IUPAC name is 2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
PubChem CID71063710
Molecular FormulaC19H23FN2O4
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESCCOC(=O)CCCN1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C19H23FN2O4/c1-2-26-19(25)4-3-8-21-9-7-17-15(11-21)14-10-13(20)5-6-16(14)22(17)12-18(23)24/h5-6,10H,2-4,7-9,11-12H2,1H3,(H,23,24)
InChIKeyOBKHPMNAYGZVBS-UHFFFAOYSA-N
XLogP2.57
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid 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-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 91054808
ethyl 3-[2-[(4-chlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]propanoate
CID 71063825
ethyl 4-[8-fluoro-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate
CID 25018931
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-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11688844
tert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
CID 71695177
4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-one;hydrochloride
CID 45262702
ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate
CID 58159547
ethyl 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123604306
ethyl 4-[(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonyl)amino]benzoate
CID 42883379
ethyl 3-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
CID 25019202
5-(2-aminoethyl)-2-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
CID 83946538

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (CID 71063710) is 2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is CCOC(=O)CCCN1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The InChIKey is OBKHPMNAYGZVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4/c1-2-26-19(25)4-3-8-21-9-7-17-15(11-21)14-10-13(20)5-6-16(14)22(17)12-18(23)24/h5-6,10H,2-4,7-9,11-12H2,1H3,(H,23,24).
What are the key properties of 2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid has a molecular weight of 362.40 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxy-4-oxobutyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is sourced from PubChem (CID 71063710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).