methyl 1-[2-(4-fluoroanilino)-2-oxoethyl]indole-3-carboxylate

C18H15FN2O3 — CID 3155671

IUPACmethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C18H15FN2O3/c1-24-18(23)15-10-21(16-5-3-2-4-14(15)16)11-17(22)20-13-8-6-12(19)7-9-13/h2-10H,11H2,1H3,(H,20,22)
InChIKeyRCMOXMBJAFELNH-UHFFFAOYSA-N
MW326.33 g/mol
LogP3.21
Rot. Bonds4

About methyl 1-[2-(4-fluoroanilino)-2-oxoethyl]indole-3-carboxylate

methyl 1-[2-(4-fluoroanilino)-2-oxoethyl]indole-3-carboxylate (PubChem CID 3155671) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is methyl 1-[2-(4-fluoroanilino)-2-oxoethyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]indole-3-carboxylate
PubChem CID3155671
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Namemethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C18H15FN2O3/c1-24-18(23)15-10-21(16-5-3-2-4-14(15)16)11-17(22)20-13-8-6-12(19)7-9-13/h2-10H,11H2,1H3,(H,20,22)
InChIKeyRCMOXMBJAFELNH-UHFFFAOYSA-N
XLogP3.21
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-fluoroanilino)-2-oxoethyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-fluoroanilino)-2-oxoethyl]indole-3-carboxylate (CID 3155671) is methyl 1-[2-(4-fluoroanilino)-2-oxoethyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-fluoroanilino)-2-oxoethyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-fluoroanilino)-2-oxoethyl]indole-3-carboxylate is COC(=O)c1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of methyl 1-[2-(4-fluoroanilino)-2-oxoethyl]indole-3-carboxylate?
The InChIKey is RCMOXMBJAFELNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3/c1-24-18(23)15-10-21(16-5-3-2-4-14(15)16)11-17(22)20-13-8-6-12(19)7-9-13/h2-10H,11H2,1H3,(H,20,22).
What are the key properties of methyl 1-[2-(4-fluoroanilino)-2-oxoethyl]indole-3-carboxylate?
methyl 1-[2-(4-fluoroanilino)-2-oxoethyl]indole-3-carboxylate has a molecular weight of 326.33 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-fluoroanilino)-2-oxoethyl]indole-3-carboxylate is sourced from PubChem (CID 3155671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).