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

C19H17ClFNO2 — CID 18175138

IUPACmethyl 4-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoate
SMILESCOC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C19H17ClFNO2/c1-24-18(23)4-2-3-15-16-11-13(20)7-10-17(16)22-19(15)12-5-8-14(21)9-6-12/h5-11,22H,2-4H2,1H3
InChIKeyBVFSCFTYTIATON-UHFFFAOYSA-N
MW345.80 g/mol
LogP5.12
Rot. Bonds5

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

methyl 4-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoate (PubChem CID 18175138) has the molecular formula C19H17ClFNO2 and a molecular weight of 345.80 g/mol. Its IUPAC name is methyl 4-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoate
PubChem CID18175138
Molecular FormulaC19H17ClFNO2
Molecular Weight345.80 g/mol
Exact Mass345.09
IUPAC Namemethyl 4-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoate
SMILESCOC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C19H17ClFNO2/c1-24-18(23)4-2-3-15-16-11-13(20)7-10-17(16)22-19(15)12-5-8-14(21)9-6-12/h5-11,22H,2-4H2,1H3
InChIKeyBVFSCFTYTIATON-UHFFFAOYSA-N
XLogP5.12
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.80
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Carprofen
CID 2581
(+)-Carprofen
CID 667685
2-(5-chloro-2-methyl-1H-indol-3-yl)acetic acid
CID 2068157
Tetrahydro-carbazole, (+/-)12
CID 25218829
(-)-Carprofen
CID 6997572
3-[2-(3-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid
CID 164613862
3-[2-(4-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid
CID 164615766
3-[2-(4-fluoro-2-methylphenyl)-1H-indol-5-yl]propanoic acid
CID 164616580
2-[5-Chloro-2-(4-fluorophenyl)-1H-indol-3-YL]-N,N-dihexylacetamide
CID 10096284
3-[2-(2-chlorophenyl)-1H-indol-5-yl]propanoic acid
CID 142738551
3-[2-(4-chlorophenyl)-1H-indol-5-yl]propanoic acid
CID 142738553
3-[2-(3-chlorophenyl)-1H-indol-5-yl]propanoic acid
CID 142738567

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoate?
The IUPAC name of methyl 4-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoate (CID 18175138) is methyl 4-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoate.
What is the SMILES notation for methyl 4-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoate?
The canonical SMILES for methyl 4-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoate is COC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of methyl 4-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoate?
The InChIKey is BVFSCFTYTIATON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO2/c1-24-18(23)4-2-3-15-16-11-13(20)7-10-17(16)22-19(15)12-5-8-14(21)9-6-12/h5-11,22H,2-4H2,1H3.
What are the key properties of methyl 4-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoate?
methyl 4-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoate has a molecular weight of 345.80 g/mol, XLogP of 5.12, 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-fluorophenyl)-1H-indol-3-yl]butanoate is sourced from PubChem (CID 18175138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).