5-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid

C20H19FN2O2 — CID 25019458

IUPAC5-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
SMILESCN1CCc2c(c3cc(C(=O)O)ccc3n2Cc2ccc(F)cc2)C1
InChIInChI=1S/C20H19FN2O2/c1-22-9-8-19-17(12-22)16-10-14(20(24)25)4-7-18(16)23(19)11-13-2-5-15(21)6-3-13/h2-7,10H,8-9,11-12H2,1H3,(H,24,25)
InChIKeyHVDIBNQWITYHTR-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.51
Rot. Bonds3

About 5-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid

5-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid (PubChem CID 25019458) has the molecular formula C20H19FN2O2 and a molecular weight of 338.38 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
PubChem CID25019458
Molecular FormulaC20H19FN2O2
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name5-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
SMILESCN1CCc2c(c3cc(C(=O)O)ccc3n2Cc2ccc(F)cc2)C1
InChIInChI=1S/C20H19FN2O2/c1-22-9-8-19-17(12-22)16-10-14(20(24)25)4-7-18(16)23(19)11-13-2-5-15(21)6-3-13/h2-7,10H,8-9,11-12H2,1H3,(H,24,25)
InChIKeyHVDIBNQWITYHTR-UHFFFAOYSA-N
XLogP3.51
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Carmoxirole
CID 57364
1H-Indole-2-carboxylic acid, 1-methyl-
CID 27695
2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
CID 729801
3-methyl-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
CID 2791194
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
Indocate
CID 65776
9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10017976
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(3-fluoro-phenyl)-1H-indole-6-carboxylic acid
CID 5275448
Benzoic acid, p-(2-methyl-5-phenylpyrrol-1-yl)-
CID 213331
Amindocate
CID 178144
9-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10022216
4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid (CID 25019458) is 5-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid is CN1CCc2c(c3cc(C(=O)O)ccc3n2Cc2ccc(F)cc2)C1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The InChIKey is HVDIBNQWITYHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2/c1-22-9-8-19-17(12-22)16-10-14(20(24)25)4-7-18(16)23(19)11-13-2-5-15(21)6-3-13/h2-7,10H,8-9,11-12H2,1H3,(H,24,25).
What are the key properties of 5-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
5-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid has a molecular weight of 338.38 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid is sourced from PubChem (CID 25019458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).