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

C14H14FNO4 — CID 175775823

IUPACmethyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate
SMILESCOC(=O)CCc1c(C(=O)OC)[nH]c2cc(F)ccc12
InChIInChI=1S/C14H14FNO4/c1-19-12(17)6-5-10-9-4-3-8(15)7-11(9)16-13(10)14(18)20-2/h3-4,7,16H,5-6H2,1-2H3
InChIKeyJWJLJEYDSHMYRN-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.20
Rot. Bonds4

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

methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate (PubChem CID 175775823) has the molecular formula C14H14FNO4 and a molecular weight of 279.27 g/mol. Its IUPAC name is methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate
PubChem CID175775823
Molecular FormulaC14H14FNO4
Molecular Weight279.27 g/mol
Exact Mass279.09
IUPAC Namemethyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate
SMILESCOC(=O)CCc1c(C(=O)OC)[nH]c2cc(F)ccc12
InChIInChI=1S/C14H14FNO4/c1-19-12(17)6-5-10-9-4-3-8(15)7-11(9)16-13(10)14(18)20-2/h3-4,7,16H,5-6H2,1-2H3
InChIKeyJWJLJEYDSHMYRN-UHFFFAOYSA-N
XLogP2.20
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-bromo-6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate
CID 155122581
methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate
CID 68579658
methyl 3,5-difluoro-1H-indole-2-carboxylate
CID 139034030
4-(6-fluoro-2-methyl-1H-indol-3-yl)butan-2-one
CID 82493826
methyl 5-fluoro-3-methoxy-1H-indole-2-carboxylate
CID 146173958
methyl 3-(5-fluoro-1H-indol-2-yl)propanoate
CID 68676585
methyl 3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate
CID 617096
methyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
CID 135386772
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950
methyl 3-(2-bromo-4-fluorophenyl)propanoate
CID 12047938
methyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate
CID 934562
methyl 7-(7-fluoro-4-oxo-3H-quinazolin-2-yl)heptanoate
CID 169087846

Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate (CID 175775823) is methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate is COC(=O)CCc1c(C(=O)OC)[nH]c2cc(F)ccc12.
What is the InChIKey of methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate?
The InChIKey is JWJLJEYDSHMYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO4/c1-19-12(17)6-5-10-9-4-3-8(15)7-11(9)16-13(10)14(18)20-2/h3-4,7,16H,5-6H2,1-2H3.
What are the key properties of methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate?
methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate has a molecular weight of 279.27 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 175775823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).