methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate

C18H16FNO2 — CID 69324670

IUPACmethyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(C)c(Cc3ccc(F)cc3)c2c1
InChIInChI=1S/C18H16FNO2/c1-11-15(9-12-3-6-14(19)7-4-12)16-10-13(18(21)22-2)5-8-17(16)20-11/h3-8,10,20H,9H2,1-2H3
InChIKeyUNEKPHRZAFFPLG-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.99
Rot. Bonds3

About methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate

methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate (PubChem CID 69324670) has the molecular formula C18H16FNO2 and a molecular weight of 297.33 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate
PubChem CID69324670
Molecular FormulaC18H16FNO2
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(C)c(Cc3ccc(F)cc3)c2c1
InChIInChI=1S/C18H16FNO2/c1-11-15(9-12-3-6-14(19)7-4-12)16-10-13(18(21)22-2)5-8-17(16)20-11/h3-8,10,20H,9H2,1-2H3
InChIKeyUNEKPHRZAFFPLG-UHFFFAOYSA-N
XLogP3.99
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.99
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 methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate (CID 69324670) is methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]c(C)c(Cc3ccc(F)cc3)c2c1.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate?
The InChIKey is UNEKPHRZAFFPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2/c1-11-15(9-12-3-6-14(19)7-4-12)16-10-13(18(21)22-2)5-8-17(16)20-11/h3-8,10,20H,9H2,1-2H3.
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate has a molecular weight of 297.33 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate is sourced from PubChem (CID 69324670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).