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

C18H15ClFNO2 — CID 15678784

IUPACmethyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylate
SMILESCOC(=O)c1c(C)c2cc(F)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClFNO2/c1-11-15-9-14(20)7-8-16(15)21(17(11)18(22)23-2)10-12-3-5-13(19)6-4-12/h3-9H,10H2,1-2H3
InChIKeyBAZNOIPNVGIIQT-UHFFFAOYSA-N
MW331.77 g/mol
LogP4.58
Rot. Bonds3

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

methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylate (PubChem CID 15678784) has the molecular formula C18H15ClFNO2 and a molecular weight of 331.77 g/mol. Its IUPAC name is methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylate
PubChem CID15678784
Molecular FormulaC18H15ClFNO2
Molecular Weight331.77 g/mol
Exact Mass331.08
IUPAC Namemethyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylate
SMILESCOC(=O)c1c(C)c2cc(F)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClFNO2/c1-11-15-9-14(20)7-8-16(15)21(17(11)18(22)23-2)10-12-3-5-13(19)6-4-12/h3-9H,10H2,1-2H3
InChIKeyBAZNOIPNVGIIQT-UHFFFAOYSA-N
XLogP4.58
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylate?
The IUPAC name of methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylate (CID 15678784) is methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylate.
What is the SMILES notation for methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylate?
The canonical SMILES for methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylate is COC(=O)c1c(C)c2cc(F)ccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylate?
The InChIKey is BAZNOIPNVGIIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO2/c1-11-15-9-14(20)7-8-16(15)21(17(11)18(22)23-2)10-12-3-5-13(19)6-4-12/h3-9H,10H2,1-2H3.
What are the key properties of methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylate?
methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylate has a molecular weight of 331.77 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylate is sourced from PubChem (CID 15678784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).