methyl 3-[6-(2-chloro-5-fluoropyrimidin-4-yl)indol-1-yl]butanoate

C17H15ClFN3O2 — CID 149469914

IUPACmethyl 3-[6-(2-chloro-5-fluoropyrimidin-4-yl)indol-1-yl]butanoate
SMILESCOC(=O)CC(C)n1ccc2ccc(-c3nc(Cl)ncc3F)cc21
InChIInChI=1S/C17H15ClFN3O2/c1-10(7-15(23)24-2)22-6-5-11-3-4-12(8-14(11)22)16-13(19)9-20-17(18)21-16/h3-6,8-10H,7H2,1-2H3
InChIKeyZBDZBVMCVLZVCL-UHFFFAOYSA-N
MW347.78 g/mol
LogP4.01
Rot. Bonds4

About methyl 3-[6-(2-chloro-5-fluoropyrimidin-4-yl)indol-1-yl]butanoate

methyl 3-[6-(2-chloro-5-fluoropyrimidin-4-yl)indol-1-yl]butanoate (PubChem CID 149469914) has the molecular formula C17H15ClFN3O2 and a molecular weight of 347.78 g/mol. Its IUPAC name is methyl 3-[6-(2-chloro-5-fluoropyrimidin-4-yl)indol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-[6-(2-chloro-5-fluoropyrimidin-4-yl)indol-1-yl]butanoate
PubChem CID149469914
Molecular FormulaC17H15ClFN3O2
Molecular Weight347.78 g/mol
Exact Mass347.08
IUPAC Namemethyl 3-[6-(2-chloro-5-fluoropyrimidin-4-yl)indol-1-yl]butanoate
SMILESCOC(=O)CC(C)n1ccc2ccc(-c3nc(Cl)ncc3F)cc21
InChIInChI=1S/C17H15ClFN3O2/c1-10(7-15(23)24-2)22-6-5-11-3-4-12(8-14(11)22)16-13(19)9-20-17(18)21-16/h3-6,8-10H,7H2,1-2H3
InChIKeyZBDZBVMCVLZVCL-UHFFFAOYSA-N
XLogP4.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[6-(2-chloro-5-fluoropyrimidin-4-yl)indol-1-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(2-chloro-5-fluoropyrimidin-4-yl)indol-1-yl]butanoate?
The IUPAC name of methyl 3-[6-(2-chloro-5-fluoropyrimidin-4-yl)indol-1-yl]butanoate (CID 149469914) is methyl 3-[6-(2-chloro-5-fluoropyrimidin-4-yl)indol-1-yl]butanoate.
What is the SMILES notation for methyl 3-[6-(2-chloro-5-fluoropyrimidin-4-yl)indol-1-yl]butanoate?
The canonical SMILES for methyl 3-[6-(2-chloro-5-fluoropyrimidin-4-yl)indol-1-yl]butanoate is COC(=O)CC(C)n1ccc2ccc(-c3nc(Cl)ncc3F)cc21.
What is the InChIKey of methyl 3-[6-(2-chloro-5-fluoropyrimidin-4-yl)indol-1-yl]butanoate?
The InChIKey is ZBDZBVMCVLZVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O2/c1-10(7-15(23)24-2)22-6-5-11-3-4-12(8-14(11)22)16-13(19)9-20-17(18)21-16/h3-6,8-10H,7H2,1-2H3.
What are the key properties of methyl 3-[6-(2-chloro-5-fluoropyrimidin-4-yl)indol-1-yl]butanoate?
methyl 3-[6-(2-chloro-5-fluoropyrimidin-4-yl)indol-1-yl]butanoate has a molecular weight of 347.78 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(2-chloro-5-fluoropyrimidin-4-yl)indol-1-yl]butanoate is sourced from PubChem (CID 149469914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).