9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid

C19H17FN2O2 — CID 90878202

IUPAC9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid
SMILESO=C(O)N1CCc2c(n(Cc3ccc(F)cc3)c3ccccc23)C1
InChIInChI=1S/C19H17FN2O2/c20-14-7-5-13(6-8-14)11-22-17-4-2-1-3-15(17)16-9-10-21(19(23)24)12-18(16)22/h1-8H,9-12H2,(H,23,24)
InChIKeyYHTBSTVHORQYHH-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.86
Rot. Bonds2

About 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid

9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid (PubChem CID 90878202) has the molecular formula C19H17FN2O2 and a molecular weight of 324.36 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid.

Molecular Properties

Compound Name9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid
PubChem CID90878202
Molecular FormulaC19H17FN2O2
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Name9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid
SMILESO=C(O)N1CCc2c(n(Cc3ccc(F)cc3)c3ccccc23)C1
InChIInChI=1S/C19H17FN2O2/c20-14-7-5-13(6-8-14)11-22-17-4-2-1-3-15(17)16-9-10-21(19(23)24)12-18(16)22/h1-8H,9-12H2,(H,23,24)
InChIKeyYHTBSTVHORQYHH-UHFFFAOYSA-N
XLogP3.86
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid
CID 118103510
9-benzyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide
CID 18788163
(3-chloro-4-hydroxyphenyl)-[9-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
CID 12069301
N-hydroxy-4-[[2-(4-propylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzamide
CID 162517986
methyl 4-[[2-(2-methylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoate
CID 175192439
5-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 130233349
1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
CID 42883294
4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide;2,2,2-trifluoroacetic acid
CID 56950703
5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 175148722
9-[(4-fluorophenyl)methyl]carbazole-4-carboxylic acid
CID 174930142
N-hydroxy-4-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-ylmethyl)benzamide
CID 50899051
4-[8-[(4-fluorophenyl)methyl]-14-hydroxy-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]-3,3-dimethylbutanoic acid
CID 123337478

Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid?
The IUPAC name of 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid (CID 90878202) is 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid.
What is the SMILES notation for 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid?
The canonical SMILES for 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid is O=C(O)N1CCc2c(n(Cc3ccc(F)cc3)c3ccccc23)C1.
What is the InChIKey of 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid?
The InChIKey is YHTBSTVHORQYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2/c20-14-7-5-13(6-8-14)11-22-17-4-2-1-3-15(17)16-9-10-21(19(23)24)12-18(16)22/h1-8H,9-12H2,(H,23,24).
What are the key properties of 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid?
9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid has a molecular weight of 324.36 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid is sourced from PubChem (CID 90878202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).