methyl 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-1H-indol-3-yl]butanoate

C20H19ClFNO2 — CID 18175163

IUPACmethyl 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-1H-indol-3-yl]butanoate
SMILESCOC(=O)CCCc1c(-c2ccc(F)c(C)c2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H19ClFNO2/c1-12-10-13(6-8-17(12)22)20-15(4-3-5-19(24)25-2)16-11-14(21)7-9-18(16)23-20/h6-11,23H,3-5H2,1-2H3
InChIKeySKBFVFDEFORDMN-UHFFFAOYSA-N
MW359.83 g/mol
LogP5.43
Rot. Bonds5

About methyl 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-1H-indol-3-yl]butanoate

methyl 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-1H-indol-3-yl]butanoate (PubChem CID 18175163) has the molecular formula C20H19ClFNO2 and a molecular weight of 359.83 g/mol. Its IUPAC name is methyl 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-1H-indol-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-1H-indol-3-yl]butanoate
PubChem CID18175163
Molecular FormulaC20H19ClFNO2
Molecular Weight359.83 g/mol
Exact Mass359.11
IUPAC Namemethyl 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-1H-indol-3-yl]butanoate
SMILESCOC(=O)CCCc1c(-c2ccc(F)c(C)c2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H19ClFNO2/c1-12-10-13(6-8-17(12)22)20-15(4-3-5-19(24)25-2)16-11-14(21)7-9-18(16)23-20/h6-11,23H,3-5H2,1-2H3
InChIKeySKBFVFDEFORDMN-UHFFFAOYSA-N
XLogP5.43
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.83
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-1H-indol-3-yl]butanoate?
The IUPAC name of methyl 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-1H-indol-3-yl]butanoate (CID 18175163) is methyl 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-1H-indol-3-yl]butanoate.
What is the SMILES notation for methyl 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-1H-indol-3-yl]butanoate?
The canonical SMILES for methyl 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-1H-indol-3-yl]butanoate is COC(=O)CCCc1c(-c2ccc(F)c(C)c2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of methyl 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-1H-indol-3-yl]butanoate?
The InChIKey is SKBFVFDEFORDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO2/c1-12-10-13(6-8-17(12)22)20-15(4-3-5-19(24)25-2)16-11-14(21)7-9-18(16)23-20/h6-11,23H,3-5H2,1-2H3.
What are the key properties of methyl 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-1H-indol-3-yl]butanoate?
methyl 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-1H-indol-3-yl]butanoate has a molecular weight of 359.83 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-chloro-2-(4-fluoro-3-methylphenyl)-1H-indol-3-yl]butanoate is sourced from PubChem (CID 18175163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).