methyl 3-amino-2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoate

C18H16ClFN2O2 — CID 67758431

IUPACmethyl 3-amino-2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoate
SMILESCOC(=O)C(CN)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIInChI=1S/C18H16ClFN2O2/c1-24-18(23)15(9-21)16-10-22(13-5-3-12(20)4-6-13)17-7-2-11(19)8-14(16)17/h2-8,10,15H,9,21H2,1H3
InChIKeyBPODDNODPFGJML-UHFFFAOYSA-N
MW346.79 g/mol
LogP3.64
Rot. Bonds4

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

methyl 3-amino-2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoate (PubChem CID 67758431) has the molecular formula C18H16ClFN2O2 and a molecular weight of 346.79 g/mol. Its IUPAC name is methyl 3-amino-2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoate
PubChem CID67758431
Molecular FormulaC18H16ClFN2O2
Molecular Weight346.79 g/mol
Exact Mass346.09
IUPAC Namemethyl 3-amino-2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoate
SMILESCOC(=O)C(CN)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIInChI=1S/C18H16ClFN2O2/c1-24-18(23)15(9-21)16-10-22(13-5-3-12(20)4-6-13)17-7-2-11(19)8-14(16)17/h2-8,10,15H,9,21H2,1H3
InChIKeyBPODDNODPFGJML-UHFFFAOYSA-N
XLogP3.64
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoate?
The IUPAC name of methyl 3-amino-2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoate (CID 67758431) is methyl 3-amino-2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoate.
What is the SMILES notation for methyl 3-amino-2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoate?
The canonical SMILES for methyl 3-amino-2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoate is COC(=O)C(CN)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12.
What is the InChIKey of methyl 3-amino-2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoate?
The InChIKey is BPODDNODPFGJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O2/c1-24-18(23)15(9-21)16-10-22(13-5-3-12(20)4-6-13)17-7-2-11(19)8-14(16)17/h2-8,10,15H,9,21H2,1H3.
What are the key properties of methyl 3-amino-2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoate?
methyl 3-amino-2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoate has a molecular weight of 346.79 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoate is sourced from PubChem (CID 67758431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).