methyl 3-[1-[(4-chlorophenyl)methyl]-5-fluoroindol-2-yl]-2,2-dimethylpropanoate

C21H21ClFNO2 — CID 14914445

IUPACmethyl 3-[1-[(4-chlorophenyl)methyl]-5-fluoroindol-2-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1cc2cc(F)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClFNO2/c1-21(2,20(25)26-3)12-18-11-15-10-17(23)8-9-19(15)24(18)13-14-4-6-16(22)7-5-14/h4-11H,12-13H2,1-3H3
InChIKeyRUOHAVDLXZDISR-UHFFFAOYSA-N
MW373.86 g/mol
LogP5.22
Rot. Bonds5

About methyl 3-[1-[(4-chlorophenyl)methyl]-5-fluoroindol-2-yl]-2,2-dimethylpropanoate

methyl 3-[1-[(4-chlorophenyl)methyl]-5-fluoroindol-2-yl]-2,2-dimethylpropanoate (PubChem CID 14914445) has the molecular formula C21H21ClFNO2 and a molecular weight of 373.86 g/mol. Its IUPAC name is methyl 3-[1-[(4-chlorophenyl)methyl]-5-fluoroindol-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-[(4-chlorophenyl)methyl]-5-fluoroindol-2-yl]-2,2-dimethylpropanoate
PubChem CID14914445
Molecular FormulaC21H21ClFNO2
Molecular Weight373.86 g/mol
Exact Mass373.12
IUPAC Namemethyl 3-[1-[(4-chlorophenyl)methyl]-5-fluoroindol-2-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1cc2cc(F)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClFNO2/c1-21(2,20(25)26-3)12-18-11-15-10-17(23)8-9-19(15)24(18)13-14-4-6-16(22)7-5-14/h4-11H,12-13H2,1-3H3
InChIKeyRUOHAVDLXZDISR-UHFFFAOYSA-N
XLogP5.22
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.86
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(4-chlorophenyl)methyl]-5-fluoroindol-2-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[1-[(4-chlorophenyl)methyl]-5-fluoroindol-2-yl]-2,2-dimethylpropanoate (CID 14914445) is methyl 3-[1-[(4-chlorophenyl)methyl]-5-fluoroindol-2-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[1-[(4-chlorophenyl)methyl]-5-fluoroindol-2-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[1-[(4-chlorophenyl)methyl]-5-fluoroindol-2-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1cc2cc(F)ccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[1-[(4-chlorophenyl)methyl]-5-fluoroindol-2-yl]-2,2-dimethylpropanoate?
The InChIKey is RUOHAVDLXZDISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO2/c1-21(2,20(25)26-3)12-18-11-15-10-17(23)8-9-19(15)24(18)13-14-4-6-16(22)7-5-14/h4-11H,12-13H2,1-3H3.
What are the key properties of methyl 3-[1-[(4-chlorophenyl)methyl]-5-fluoroindol-2-yl]-2,2-dimethylpropanoate?
methyl 3-[1-[(4-chlorophenyl)methyl]-5-fluoroindol-2-yl]-2,2-dimethylpropanoate has a molecular weight of 373.86 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(4-chlorophenyl)methyl]-5-fluoroindol-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 14914445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).