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

C18H16FNO2 — CID 11437950

IUPACethyl 3-[(3-fluorophenyl)methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1Cc1cccc(F)c1
InChIInChI=1S/C18H16FNO2/c1-2-22-18(21)17-15(11-12-6-5-7-13(19)10-12)14-8-3-4-9-16(14)20-17/h3-10,20H,2,11H2,1H3
InChIKeyKBNLLKAUPAHGOU-UHFFFAOYSA-N
MW297.33 g/mol
LogP4.07
Rot. Bonds4

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

ethyl 3-[(3-fluorophenyl)methyl]-1H-indole-2-carboxylate (PubChem CID 11437950) has the molecular formula C18H16FNO2 and a molecular weight of 297.33 g/mol. Its IUPAC name is ethyl 3-[(3-fluorophenyl)methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-fluorophenyl)methyl]-1H-indole-2-carboxylate
PubChem CID11437950
Molecular FormulaC18H16FNO2
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Nameethyl 3-[(3-fluorophenyl)methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1Cc1cccc(F)c1
InChIInChI=1S/C18H16FNO2/c1-2-22-18(21)17-15(11-12-6-5-7-13(19)10-12)14-8-3-4-9-16(14)20-17/h3-10,20H,2,11H2,1H3
InChIKeyKBNLLKAUPAHGOU-UHFFFAOYSA-N
XLogP4.07
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 54.07
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 ethyl 3-[(3-fluorophenyl)methyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[(3-fluorophenyl)methyl]-1H-indole-2-carboxylate (CID 11437950) is ethyl 3-[(3-fluorophenyl)methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(3-fluorophenyl)methyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[(3-fluorophenyl)methyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccccc2c1Cc1cccc(F)c1.
What is the InChIKey of ethyl 3-[(3-fluorophenyl)methyl]-1H-indole-2-carboxylate?
The InChIKey is KBNLLKAUPAHGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2/c1-2-22-18(21)17-15(11-12-6-5-7-13(19)10-12)14-8-3-4-9-16(14)20-17/h3-10,20H,2,11H2,1H3.
What are the key properties of ethyl 3-[(3-fluorophenyl)methyl]-1H-indole-2-carboxylate?
ethyl 3-[(3-fluorophenyl)methyl]-1H-indole-2-carboxylate has a molecular weight of 297.33 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-fluorophenyl)methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 11437950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).