methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-hydroxyindole-2-carboxylate

C17H13ClFNO3 — CID 146173969

IUPACmethyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-hydroxyindole-2-carboxylate
SMILESCOC(=O)c1c(O)c2cc(F)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClFNO3/c1-23-17(22)15-16(21)13-8-12(19)6-7-14(13)20(15)9-10-2-4-11(18)5-3-10/h2-8,21H,9H2,1H3
InChIKeyRMBMLUMAIJKLSK-UHFFFAOYSA-N
MW333.75 g/mol
LogP3.97
Rot. Bonds3

About methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-hydroxyindole-2-carboxylate

methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-hydroxyindole-2-carboxylate (PubChem CID 146173969) has the molecular formula C17H13ClFNO3 and a molecular weight of 333.75 g/mol. Its IUPAC name is methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-hydroxyindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-hydroxyindole-2-carboxylate
PubChem CID146173969
Molecular FormulaC17H13ClFNO3
Molecular Weight333.75 g/mol
Exact Mass333.06
IUPAC Namemethyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-hydroxyindole-2-carboxylate
SMILESCOC(=O)c1c(O)c2cc(F)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClFNO3/c1-23-17(22)15-16(21)13-8-12(19)6-7-14(13)20(15)9-10-2-4-11(18)5-3-10/h2-8,21H,9H2,1H3
InChIKeyRMBMLUMAIJKLSK-UHFFFAOYSA-N
XLogP3.97
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-hydroxyindole-2-carboxylate?
The IUPAC name of methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-hydroxyindole-2-carboxylate (CID 146173969) is methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-hydroxyindole-2-carboxylate.
What is the SMILES notation for methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-hydroxyindole-2-carboxylate?
The canonical SMILES for methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-hydroxyindole-2-carboxylate is COC(=O)c1c(O)c2cc(F)ccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-hydroxyindole-2-carboxylate?
The InChIKey is RMBMLUMAIJKLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO3/c1-23-17(22)15-16(21)13-8-12(19)6-7-14(13)20(15)9-10-2-4-11(18)5-3-10/h2-8,21H,9H2,1H3.
What are the key properties of methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-hydroxyindole-2-carboxylate?
methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-hydroxyindole-2-carboxylate has a molecular weight of 333.75 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-hydroxyindole-2-carboxylate is sourced from PubChem (CID 146173969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).