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

C19H16Cl2FNO2 — CID 174457837

IUPACmethyl 2-[5-chloro-2-(4-chloro-3-fluorophenyl)-1H-indol-3-yl]butanoate
SMILESCCC(C(=O)OC)c1c(-c2ccc(Cl)c(F)c2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C19H16Cl2FNO2/c1-3-12(19(24)25-2)17-13-9-11(20)5-7-16(13)23-18(17)10-4-6-14(21)15(22)8-10/h4-9,12,23H,3H2,1-2H3
InChIKeyZFZMBUMTTMJIOA-UHFFFAOYSA-N
MW380.25 g/mol
LogP5.95
Rot. Bonds4

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

methyl 2-[5-chloro-2-(4-chloro-3-fluorophenyl)-1H-indol-3-yl]butanoate (PubChem CID 174457837) has the molecular formula C19H16Cl2FNO2 and a molecular weight of 380.25 g/mol. Its IUPAC name is methyl 2-[5-chloro-2-(4-chloro-3-fluorophenyl)-1H-indol-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-2-(4-chloro-3-fluorophenyl)-1H-indol-3-yl]butanoate
PubChem CID174457837
Molecular FormulaC19H16Cl2FNO2
Molecular Weight380.25 g/mol
Exact Mass379.05
IUPAC Namemethyl 2-[5-chloro-2-(4-chloro-3-fluorophenyl)-1H-indol-3-yl]butanoate
SMILESCCC(C(=O)OC)c1c(-c2ccc(Cl)c(F)c2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C19H16Cl2FNO2/c1-3-12(19(24)25-2)17-13-9-11(20)5-7-16(13)23-18(17)10-4-6-14(21)15(22)8-10/h4-9,12,23H,3H2,1-2H3
InChIKeyZFZMBUMTTMJIOA-UHFFFAOYSA-N
XLogP5.95
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.25
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-2-(4-chloro-3-fluorophenyl)-1H-indol-3-yl]butanoate?
The IUPAC name of methyl 2-[5-chloro-2-(4-chloro-3-fluorophenyl)-1H-indol-3-yl]butanoate (CID 174457837) is methyl 2-[5-chloro-2-(4-chloro-3-fluorophenyl)-1H-indol-3-yl]butanoate.
What is the SMILES notation for methyl 2-[5-chloro-2-(4-chloro-3-fluorophenyl)-1H-indol-3-yl]butanoate?
The canonical SMILES for methyl 2-[5-chloro-2-(4-chloro-3-fluorophenyl)-1H-indol-3-yl]butanoate is CCC(C(=O)OC)c1c(-c2ccc(Cl)c(F)c2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of methyl 2-[5-chloro-2-(4-chloro-3-fluorophenyl)-1H-indol-3-yl]butanoate?
The InChIKey is ZFZMBUMTTMJIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FNO2/c1-3-12(19(24)25-2)17-13-9-11(20)5-7-16(13)23-18(17)10-4-6-14(21)15(22)8-10/h4-9,12,23H,3H2,1-2H3.
What are the key properties of methyl 2-[5-chloro-2-(4-chloro-3-fluorophenyl)-1H-indol-3-yl]butanoate?
methyl 2-[5-chloro-2-(4-chloro-3-fluorophenyl)-1H-indol-3-yl]butanoate has a molecular weight of 380.25 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-2-(4-chloro-3-fluorophenyl)-1H-indol-3-yl]butanoate is sourced from PubChem (CID 174457837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).