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

C18H15FN2O2 — CID 3599778

IUPAC1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2F)N1
InChIInChI=1S/C18H15FN2O2/c19-13-7-3-1-6-11(13)16-17-12(9-15(21-16)18(22)23)10-5-2-4-8-14(10)20-17/h1-8,15-16,20-21H,9H2,(H,22,23)
InChIKeyKQMMJWLHUVQLLA-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.00
Rot. Bonds2

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

1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 3599778) has the molecular formula C18H15FN2O2 and a molecular weight of 310.33 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID3599778
Molecular FormulaC18H15FN2O2
Molecular Weight310.33 g/mol
Exact Mass310.11
IUPAC Name1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2F)N1
InChIInChI=1S/C18H15FN2O2/c19-13-7-3-1-6-11(13)16-17-12(9-15(21-16)18(22)23)10-5-2-4-8-14(10)20-17/h1-8,15-16,20-21H,9H2,(H,22,23)
InChIKeyKQMMJWLHUVQLLA-UHFFFAOYSA-N
XLogP3.00
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S)-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744809
(1R,3S)-1-(2,4-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 118730145
(1S,3R)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 987156
methyl (1S,3R)-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 11645511
(1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 854864
(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288
(1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 987146
(1S,3S)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744952
(1S,3R)-1-(2,4-dihydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 7032299
(1S,3S)-1-(2,3-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 1070592
1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;ethane
CID 145074655
1-(5-chloro-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 4555543

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 3599778) is 1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2F)N1.
What is the InChIKey of 1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is KQMMJWLHUVQLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2/c19-13-7-3-1-6-11(13)16-17-12(9-15(21-16)18(22)23)10-5-2-4-8-14(10)20-17/h1-8,15-16,20-21H,9H2,(H,22,23).
What are the key properties of 1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 3.00, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 3599778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).