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

C17H14FNO2 — CID 951976

IUPACmethyl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C17H14FNO2/c1-21-17(20)15-11-19(16-5-3-2-4-14(15)16)10-12-6-8-13(18)9-7-12/h2-9,11H,10H2,1H3
InChIKeyCMXXRMLRZBRPEK-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.62
Rot. Bonds3

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

methyl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate (PubChem CID 951976) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is methyl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate
PubChem CID951976
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Namemethyl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C17H14FNO2/c1-21-17(20)15-11-19(16-5-3-2-4-14(15)16)10-12-6-8-13(18)9-7-12/h2-9,11H,10H2,1H3
InChIKeyCMXXRMLRZBRPEK-UHFFFAOYSA-N
XLogP3.62
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate (CID 951976) is methyl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate is COC(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of methyl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate?
The InChIKey is CMXXRMLRZBRPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2/c1-21-17(20)15-11-19(16-5-3-2-4-14(15)16)10-12-6-8-13(18)9-7-12/h2-9,11H,10H2,1H3.
What are the key properties of methyl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate?
methyl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate has a molecular weight of 283.30 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate is sourced from PubChem (CID 951976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).