methyl 7-bromo-6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate

C14H13BrFNO4 — CID 155122581

IUPACmethyl 7-bromo-6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate
SMILESCOC(=O)CCc1c(C(=O)OC)[nH]c2c(Br)c(F)ccc12
InChIInChI=1S/C14H13BrFNO4/c1-20-10(18)6-4-8-7-3-5-9(16)11(15)12(7)17-13(8)14(19)21-2/h3,5,17H,4,6H2,1-2H3
InChIKeyUOJZNTUFMQVETJ-UHFFFAOYSA-N
MW358.16 g/mol
LogP2.96
Rot. Bonds4

About methyl 7-bromo-6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate

methyl 7-bromo-6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate (PubChem CID 155122581) has the molecular formula C14H13BrFNO4 and a molecular weight of 358.16 g/mol. Its IUPAC name is methyl 7-bromo-6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate
PubChem CID155122581
Molecular FormulaC14H13BrFNO4
Molecular Weight358.16 g/mol
Exact Mass357.00
IUPAC Namemethyl 7-bromo-6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate
SMILESCOC(=O)CCc1c(C(=O)OC)[nH]c2c(Br)c(F)ccc12
InChIInChI=1S/C14H13BrFNO4/c1-20-10(18)6-4-8-7-3-5-9(16)11(15)12(7)17-13(8)14(19)21-2/h3,5,17H,4,6H2,1-2H3
InChIKeyUOJZNTUFMQVETJ-UHFFFAOYSA-N
XLogP2.96
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.16
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate?
The IUPAC name of methyl 7-bromo-6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate (CID 155122581) is methyl 7-bromo-6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 7-bromo-6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate?
The canonical SMILES for methyl 7-bromo-6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate is COC(=O)CCc1c(C(=O)OC)[nH]c2c(Br)c(F)ccc12.
What is the InChIKey of methyl 7-bromo-6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate?
The InChIKey is UOJZNTUFMQVETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO4/c1-20-10(18)6-4-8-7-3-5-9(16)11(15)12(7)17-13(8)14(19)21-2/h3,5,17H,4,6H2,1-2H3.
What are the key properties of methyl 7-bromo-6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate?
methyl 7-bromo-6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate has a molecular weight of 358.16 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 155122581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).