ethyl 2-(5-bromo-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate

C19H23BrFNO3 — CID 23401463

IUPACethyl 2-(5-bromo-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
SMILESCCCC1(CC(=O)OCC)OCCc2c1[nH]c1c(C)cc(F)c(Br)c21
InChIInChI=1S/C19H23BrFNO3/c1-4-7-19(10-14(23)24-5-2)18-12(6-8-25-19)15-16(20)13(21)9-11(3)17(15)22-18/h9,22H,4-8,10H2,1-3H3
InChIKeyJMISSZZELLTJQF-UHFFFAOYSA-N
MW412.30 g/mol
LogP4.90
Rot. Bonds5

About ethyl 2-(5-bromo-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate

ethyl 2-(5-bromo-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate (PubChem CID 23401463) has the molecular formula C19H23BrFNO3 and a molecular weight of 412.30 g/mol. Its IUPAC name is ethyl 2-(5-bromo-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
PubChem CID23401463
Molecular FormulaC19H23BrFNO3
Molecular Weight412.30 g/mol
Exact Mass411.08
IUPAC Nameethyl 2-(5-bromo-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
SMILESCCCC1(CC(=O)OCC)OCCc2c1[nH]c1c(C)cc(F)c(Br)c21
InChIInChI=1S/C19H23BrFNO3/c1-4-7-19(10-14(23)24-5-2)18-12(6-8-25-19)15-16(20)13(21)9-11(3)17(15)22-18/h9,22H,4-8,10H2,1-3H3
InChIKeyJMISSZZELLTJQF-UHFFFAOYSA-N
XLogP4.90
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The IUPAC name of ethyl 2-(5-bromo-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate (CID 23401463) is ethyl 2-(5-bromo-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5-bromo-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The canonical SMILES for ethyl 2-(5-bromo-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate is CCCC1(CC(=O)OCC)OCCc2c1[nH]c1c(C)cc(F)c(Br)c21.
What is the InChIKey of ethyl 2-(5-bromo-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The InChIKey is JMISSZZELLTJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFNO3/c1-4-7-19(10-14(23)24-5-2)18-12(6-8-25-19)15-16(20)13(21)9-11(3)17(15)22-18/h9,22H,4-8,10H2,1-3H3.
What are the key properties of ethyl 2-(5-bromo-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
ethyl 2-(5-bromo-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate has a molecular weight of 412.30 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-6-fluoro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate is sourced from PubChem (CID 23401463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).