methyl 2-amino-3-(4-fluoro-5-iodo-1H-indol-3-yl)propanoate

C12H12FIN2O2 — CID 166609541

IUPACmethyl 2-amino-3-(4-fluoro-5-iodo-1H-indol-3-yl)propanoate
SMILESCOC(=O)C(N)Cc1c[nH]c2ccc(I)c(F)c12
InChIInChI=1S/C12H12FIN2O2/c1-18-12(17)8(15)4-6-5-16-9-3-2-7(14)11(13)10(6)9/h2-3,5,8,16H,4,15H2,1H3
InChIKeyKEDBFGOBLOCYCP-UHFFFAOYSA-N
MW362.14 g/mol
LogP1.95
Rot. Bonds3

About methyl 2-amino-3-(4-fluoro-5-iodo-1H-indol-3-yl)propanoate

methyl 2-amino-3-(4-fluoro-5-iodo-1H-indol-3-yl)propanoate (PubChem CID 166609541) has the molecular formula C12H12FIN2O2 and a molecular weight of 362.14 g/mol. Its IUPAC name is methyl 2-amino-3-(4-fluoro-5-iodo-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-fluoro-5-iodo-1H-indol-3-yl)propanoate
PubChem CID166609541
Molecular FormulaC12H12FIN2O2
Molecular Weight362.14 g/mol
Exact Mass361.99
IUPAC Namemethyl 2-amino-3-(4-fluoro-5-iodo-1H-indol-3-yl)propanoate
SMILESCOC(=O)C(N)Cc1c[nH]c2ccc(I)c(F)c12
InChIInChI=1S/C12H12FIN2O2/c1-18-12(17)8(15)4-6-5-16-9-3-2-7(14)11(13)10(6)9/h2-3,5,8,16H,4,15H2,1H3
InChIKeyKEDBFGOBLOCYCP-UHFFFAOYSA-N
XLogP1.95
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.14
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-4-fluoro-5-iodo-1H-indole
CID 166610518
methyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate
CID 166609513
methyl 2-amino-3-(4-methyl-5-nitro-1H-indol-3-yl)propanoate
CID 166609529
methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 14288547
methyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate
CID 22669210
methyl (2S)-2-amino-3-(2-iodophenyl)propanoate
CID 20706036
methyl 2-amino-3-[5-(2-methoxyethoxy)-1H-indol-3-yl]propanoate
CID 123770984
methyl 2-amino-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 166609475
methyl 3-(2-amino-3-methoxy-3-oxopropyl)-1H-indole-6-carboxylate
CID 20768833
methyl (2S)-2-amino-3-(2-fluoro-3-methylphenyl)propanoate
CID 171238438
methyl 2-amino-3-(2,4-difluoro-5-iodo-3-methoxyphenyl)propanoate
CID 177062658
2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane
CID 145142426

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4-fluoro-5-iodo-1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-amino-3-(4-fluoro-5-iodo-1H-indol-3-yl)propanoate (CID 166609541) is methyl 2-amino-3-(4-fluoro-5-iodo-1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(4-fluoro-5-iodo-1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-amino-3-(4-fluoro-5-iodo-1H-indol-3-yl)propanoate is COC(=O)C(N)Cc1c[nH]c2ccc(I)c(F)c12.
What is the InChIKey of methyl 2-amino-3-(4-fluoro-5-iodo-1H-indol-3-yl)propanoate?
The InChIKey is KEDBFGOBLOCYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FIN2O2/c1-18-12(17)8(15)4-6-5-16-9-3-2-7(14)11(13)10(6)9/h2-3,5,8,16H,4,15H2,1H3.
What are the key properties of methyl 2-amino-3-(4-fluoro-5-iodo-1H-indol-3-yl)propanoate?
methyl 2-amino-3-(4-fluoro-5-iodo-1H-indol-3-yl)propanoate has a molecular weight of 362.14 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-fluoro-5-iodo-1H-indol-3-yl)propanoate is sourced from PubChem (CID 166609541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).