2-[3-[(4-chlorophenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

C18H15ClFNO2 — CID 11278985

IUPAC2-[3-[(4-chlorophenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccc(Cl)cc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C18H15ClFNO2/c1-11-15(8-12-2-4-13(19)5-3-12)16-9-14(20)6-7-17(16)21(11)10-18(22)23/h2-7,9H,8,10H2,1H3,(H,22,23)
InChIKeyCMUBATJXNUXZRE-UHFFFAOYSA-N
MW331.77 g/mol
LogP4.42
Rot. Bonds4

About 2-[3-[(4-chlorophenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

2-[3-[(4-chlorophenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 11278985) has the molecular formula C18H15ClFNO2 and a molecular weight of 331.77 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID11278985
Molecular FormulaC18H15ClFNO2
Molecular Weight331.77 g/mol
Exact Mass331.08
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccc(Cl)cc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C18H15ClFNO2/c1-11-15(8-12-2-4-13(19)5-3-12)16-9-14(20)6-7-17(16)21(11)10-18(22)23/h2-7,9H,8,10H2,1H3,(H,22,23)
InChIKeyCMUBATJXNUXZRE-UHFFFAOYSA-N
XLogP4.42
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 54.42
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 2-[3-[(4-chlorophenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 11278985) is 2-[3-[(4-chlorophenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(Cc2ccc(Cl)cc2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is CMUBATJXNUXZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO2/c1-11-15(8-12-2-4-13(19)5-3-12)16-9-14(20)6-7-17(16)21(11)10-18(22)23/h2-7,9H,8,10H2,1H3,(H,22,23).
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-[(4-chlorophenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 331.77 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 11278985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).