ethyl 3-[5-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]propanoate

C14H16FN3O3 — CID 72528333

IUPACethyl 3-[5-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]propanoate
SMILESCCOC(=O)CCc1c[nH]c2c(C(N)=NO)cc(F)cc12
InChIInChI=1S/C14H16FN3O3/c1-2-21-12(19)4-3-8-7-17-13-10(8)5-9(15)6-11(13)14(16)18-20/h5-7,17,20H,2-4H2,1H3,(H2,16,18)
InChIKeyRKDITUNMOALEDB-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.90
Rot. Bonds5

About ethyl 3-[5-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]propanoate

ethyl 3-[5-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]propanoate (PubChem CID 72528333) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is ethyl 3-[5-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]propanoate
PubChem CID72528333
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Nameethyl 3-[5-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]propanoate
SMILESCCOC(=O)CCc1c[nH]c2c(C(N)=NO)cc(F)cc12
InChIInChI=1S/C14H16FN3O3/c1-2-21-12(19)4-3-8-7-17-13-10(8)5-9(15)6-11(13)14(16)18-20/h5-7,17,20H,2-4H2,1H3,(H2,16,18)
InChIKeyRKDITUNMOALEDB-UHFFFAOYSA-N
XLogP1.90
TPSA100.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[6-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]propanoate
CID 72528331
ethyl 3-[4-(N'-hydroxycarbamimidoyl)-1H-indol-7-yl]propanoate
CID 149163527
ethyl 3-(4-methyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 58753933
ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
ethyl 2-(5-bromo-7-fluoro-1H-indol-3-yl)acetate
CID 137332496
ethyl 3-(3-fluoro-5-methylphenyl)propanoate
CID 79018311
ethyl 3-[2-cyclopropyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate
CID 88907634
ethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate
CID 139720628
2-ethyl-5-[7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]pentanoic acid
CID 173040182
ethyl 3-(3-amino-5-fluorophenyl)propanoate
CID 170909551
N-[2-[7-[4-(2-chloroacetyl)piperazine-1-carbonyl]-5-fluoro-1H-indol-3-yl]ethyl]acetamide
CID 154706306
ethyl 3-[5-fluoro-4-hydroxy-2-(3-methylbutyl)phenyl]propanoate
CID 90418160

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]propanoate?
The IUPAC name of ethyl 3-[5-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]propanoate (CID 72528333) is ethyl 3-[5-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[5-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]propanoate is CCOC(=O)CCc1c[nH]c2c(C(N)=NO)cc(F)cc12.
What is the InChIKey of ethyl 3-[5-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]propanoate?
The InChIKey is RKDITUNMOALEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-2-21-12(19)4-3-8-7-17-13-10(8)5-9(15)6-11(13)14(16)18-20/h5-7,17,20H,2-4H2,1H3,(H2,16,18).
What are the key properties of ethyl 3-[5-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]propanoate?
ethyl 3-[5-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]propanoate has a molecular weight of 293.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-fluoro-7-(N'-hydroxycarbamimidoyl)-1H-indol-3-yl]propanoate is sourced from PubChem (CID 72528333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).