1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid

C17H13ClFNO2 — CID 19914749

IUPAC1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid
SMILESCc1c(C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(F)cc12
InChIInChI=1S/C17H13ClFNO2/c1-10-14-8-13(19)6-7-15(14)20(16(10)17(21)22)9-11-2-4-12(18)5-3-11/h2-8H,9H2,1H3,(H,21,22)
InChIKeyLAIDDZJNPHYCER-UHFFFAOYSA-N
MW317.75 g/mol
LogP4.49
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid

1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid (PubChem CID 19914749) has the molecular formula C17H13ClFNO2 and a molecular weight of 317.75 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid
PubChem CID19914749
Molecular FormulaC17H13ClFNO2
Molecular Weight317.75 g/mol
Exact Mass317.06
IUPAC Name1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid
SMILESCc1c(C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(F)cc12
InChIInChI=1S/C17H13ClFNO2/c1-10-14-8-13(19)6-7-15(14)20(16(10)17(21)22)9-11-2-4-12(18)5-3-11/h2-8H,9H2,1H3,(H,21,22)
InChIKeyLAIDDZJNPHYCER-UHFFFAOYSA-N
XLogP4.49
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 54.49
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 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid (CID 19914749) is 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid is Cc1c(C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(F)cc12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid?
The InChIKey is LAIDDZJNPHYCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO2/c1-10-14-8-13(19)6-7-15(14)20(16(10)17(21)22)9-11-2-4-12(18)5-3-11/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid?
1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid has a molecular weight of 317.75 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid is sourced from PubChem (CID 19914749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).