9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid

C20H18FNO2 — CID 10019079

IUPAC9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
SMILESO=C(O)c1cccc2c3c(n(Cc4cccc(F)c4)c12)CCCC3
InChIInChI=1S/C20H18FNO2/c21-14-6-3-5-13(11-14)12-22-18-10-2-1-7-15(18)16-8-4-9-17(19(16)22)20(23)24/h3-6,8-9,11H,1-2,7,10,12H2,(H,23,24)
InChIKeyHTOJSCADJWGFKM-UHFFFAOYSA-N
MW323.37 g/mol
LogP4.41
Rot. Bonds3

About 9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid

9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid (PubChem CID 10019079) has the molecular formula C20H18FNO2 and a molecular weight of 323.37 g/mol. Its IUPAC name is 9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid.

Molecular Properties

Compound Name9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
PubChem CID10019079
Molecular FormulaC20H18FNO2
Molecular Weight323.37 g/mol
Exact Mass323.13
IUPAC Name9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
SMILESO=C(O)c1cccc2c3c(n(Cc4cccc(F)c4)c12)CCCC3
InChIInChI=1S/C20H18FNO2/c21-14-6-3-5-13(11-14)12-22-18-10-2-1-7-15(18)16-8-4-9-17(19(16)22)20(23)24/h3-6,8-9,11H,1-2,7,10,12H2,(H,23,24)
InChIKeyHTOJSCADJWGFKM-UHFFFAOYSA-N
XLogP4.41
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of 9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid?
The IUPAC name of 9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid (CID 10019079) is 9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid.
What is the SMILES notation for 9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid?
The canonical SMILES for 9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid is O=C(O)c1cccc2c3c(n(Cc4cccc(F)c4)c12)CCCC3.
What is the InChIKey of 9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid?
The InChIKey is HTOJSCADJWGFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO2/c21-14-6-3-5-13(11-14)12-22-18-10-2-1-7-15(18)16-8-4-9-17(19(16)22)20(23)24/h3-6,8-9,11H,1-2,7,10,12H2,(H,23,24).
What are the key properties of 9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid?
9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid has a molecular weight of 323.37 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid is sourced from PubChem (CID 10019079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).