methyl 6-fluoro-3-(2-hydroxy-3-methoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate

C15H16FNO5 — CID 141482034

IUPACmethyl 6-fluoro-3-(2-hydroxy-3-methoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(F)c(C)cc2c1CC(O)C(=O)OC
InChIInChI=1S/C15H16FNO5/c1-7-4-8-9(5-12(18)14(19)21-2)13(15(20)22-3)17-11(8)6-10(7)16/h4,6,12,17-18H,5H2,1-3H3
InChIKeyVXGWNTUTTUDLJY-UHFFFAOYSA-N
MW309.29 g/mol
LogP1.48
Rot. Bonds4

About methyl 6-fluoro-3-(2-hydroxy-3-methoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate

methyl 6-fluoro-3-(2-hydroxy-3-methoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate (PubChem CID 141482034) has the molecular formula C15H16FNO5 and a molecular weight of 309.29 g/mol. Its IUPAC name is methyl 6-fluoro-3-(2-hydroxy-3-methoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-3-(2-hydroxy-3-methoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate
PubChem CID141482034
Molecular FormulaC15H16FNO5
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Namemethyl 6-fluoro-3-(2-hydroxy-3-methoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(F)c(C)cc2c1CC(O)C(=O)OC
InChIInChI=1S/C15H16FNO5/c1-7-4-8-9(5-12(18)14(19)21-2)13(15(20)22-3)17-11(8)6-10(7)16/h4,6,12,17-18H,5H2,1-3H3
InChIKeyVXGWNTUTTUDLJY-UHFFFAOYSA-N
XLogP1.48
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

dimethyl 7-fluoro-6-methyl-4-oxo-1H-quinoline-2,3-dicarboxylate
CID 134913493
methyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate
CID 141482018
3-(5,5-difluoro-4-oxopentyl)-N-ethyl-6-fluoro-5-methyl-1H-indole-2-carboxamide
CID 157122783
methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate
CID 175775823
prop-2-enyl 5-bromo-3-(2-hydroxy-3-oxo-3-prop-2-enoxypropyl)-1H-indole-2-carboxylate
CID 141482023
methyl 3-amino-6-methyl-1H-indole-2-carboxylate
CID 4777916
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
methyl (2S)-2-(2,5-difluoro-4-methylphenyl)propanoate
CID 124636879
7-fluoro-6-methyl-2-(2-methylpropyl)-1H-quinolin-4-one
CID 113363299
methyl 4-(2-chloro-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 15320684
5-fluoro-6-methyl-1H-indole-2-carboxylic acid;methyl 5-fluoro-6-methyl-1H-indole-2-carboxylate
CID 160768064
methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
CID 62121590

Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-3-(2-hydroxy-3-methoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-fluoro-3-(2-hydroxy-3-methoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate (CID 141482034) is methyl 6-fluoro-3-(2-hydroxy-3-methoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-fluoro-3-(2-hydroxy-3-methoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-fluoro-3-(2-hydroxy-3-methoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cc(F)c(C)cc2c1CC(O)C(=O)OC.
What is the InChIKey of methyl 6-fluoro-3-(2-hydroxy-3-methoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate?
The InChIKey is VXGWNTUTTUDLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO5/c1-7-4-8-9(5-12(18)14(19)21-2)13(15(20)22-3)17-11(8)6-10(7)16/h4,6,12,17-18H,5H2,1-3H3.
What are the key properties of methyl 6-fluoro-3-(2-hydroxy-3-methoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate?
methyl 6-fluoro-3-(2-hydroxy-3-methoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate has a molecular weight of 309.29 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-3-(2-hydroxy-3-methoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 141482034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).