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

C21H21ClFNO2 — CID 70028650

IUPACmethyl 4-[5-chloro-2-(4-fluoro-3,5-dimethylphenyl)-1H-indol-3-yl]butanoate
SMILESCOC(=O)CCCc1c(-c2cc(C)c(F)c(C)c2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C21H21ClFNO2/c1-12-9-14(10-13(2)20(12)23)21-16(5-4-6-19(25)26-3)17-11-15(22)7-8-18(17)24-21/h7-11,24H,4-6H2,1-3H3
InChIKeyKLVNAVANYMFHRY-UHFFFAOYSA-N
MW373.86 g/mol
LogP5.74
Rot. Bonds5

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

methyl 4-[5-chloro-2-(4-fluoro-3,5-dimethylphenyl)-1H-indol-3-yl]butanoate (PubChem CID 70028650) has the molecular formula C21H21ClFNO2 and a molecular weight of 373.86 g/mol. Its IUPAC name is methyl 4-[5-chloro-2-(4-fluoro-3,5-dimethylphenyl)-1H-indol-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-chloro-2-(4-fluoro-3,5-dimethylphenyl)-1H-indol-3-yl]butanoate
PubChem CID70028650
Molecular FormulaC21H21ClFNO2
Molecular Weight373.86 g/mol
Exact Mass373.12
IUPAC Namemethyl 4-[5-chloro-2-(4-fluoro-3,5-dimethylphenyl)-1H-indol-3-yl]butanoate
SMILESCOC(=O)CCCc1c(-c2cc(C)c(F)c(C)c2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C21H21ClFNO2/c1-12-9-14(10-13(2)20(12)23)21-16(5-4-6-19(25)26-3)17-11-15(22)7-8-18(17)24-21/h7-11,24H,4-6H2,1-3H3
InChIKeyKLVNAVANYMFHRY-UHFFFAOYSA-N
XLogP5.74
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.86
LogP ≤ 55.74
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-3,5-dimethylphenyl)-1H-indol-3-yl]butanoate?
The IUPAC name of methyl 4-[5-chloro-2-(4-fluoro-3,5-dimethylphenyl)-1H-indol-3-yl]butanoate (CID 70028650) is methyl 4-[5-chloro-2-(4-fluoro-3,5-dimethylphenyl)-1H-indol-3-yl]butanoate.
What is the SMILES notation for methyl 4-[5-chloro-2-(4-fluoro-3,5-dimethylphenyl)-1H-indol-3-yl]butanoate?
The canonical SMILES for methyl 4-[5-chloro-2-(4-fluoro-3,5-dimethylphenyl)-1H-indol-3-yl]butanoate is COC(=O)CCCc1c(-c2cc(C)c(F)c(C)c2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of methyl 4-[5-chloro-2-(4-fluoro-3,5-dimethylphenyl)-1H-indol-3-yl]butanoate?
The InChIKey is KLVNAVANYMFHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO2/c1-12-9-14(10-13(2)20(12)23)21-16(5-4-6-19(25)26-3)17-11-15(22)7-8-18(17)24-21/h7-11,24H,4-6H2,1-3H3.
What are the key properties of methyl 4-[5-chloro-2-(4-fluoro-3,5-dimethylphenyl)-1H-indol-3-yl]butanoate?
methyl 4-[5-chloro-2-(4-fluoro-3,5-dimethylphenyl)-1H-indol-3-yl]butanoate has a molecular weight of 373.86 g/mol, XLogP of 5.74, 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-3,5-dimethylphenyl)-1H-indol-3-yl]butanoate is sourced from PubChem (CID 70028650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).