[1-(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-1H-indol-3-yl)butan-2-yl] acetate

C26H31FN2O4 — CID 155384964

IUPAC[1-(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-1H-indol-3-yl)butan-2-yl] acetate
SMILESCCOc1cc2c(cc1OC)CCN(CC(CCc1c[nH]c3ccc(F)cc13)OC(C)=O)C2
InChIInChI=1S/C26H31FN2O4/c1-4-32-26-12-20-15-29(10-9-18(20)11-25(26)31-3)16-22(33-17(2)30)7-5-19-14-28-24-8-6-21(27)13-23(19)24/h6,8,11-14,22,28H,4-5,7,9-10,15-16H2,1-3H3
InChIKeyIAYBBDWLQBIJTB-UHFFFAOYSA-N
MW454.54 g/mol
LogP4.64
Rot. Bonds9

About [1-(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-1H-indol-3-yl)butan-2-yl] acetate

[1-(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-1H-indol-3-yl)butan-2-yl] acetate (PubChem CID 155384964) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is [1-(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-1H-indol-3-yl)butan-2-yl] acetate.

Molecular Properties

Compound Name[1-(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-1H-indol-3-yl)butan-2-yl] acetate
PubChem CID155384964
Molecular FormulaC26H31FN2O4
Molecular Weight454.54 g/mol
Exact Mass454.23
IUPAC Name[1-(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-1H-indol-3-yl)butan-2-yl] acetate
SMILESCCOc1cc2c(cc1OC)CCN(CC(CCc1c[nH]c3ccc(F)cc13)OC(C)=O)C2
InChIInChI=1S/C26H31FN2O4/c1-4-32-26-12-20-15-29(10-9-18(20)11-25(26)31-3)16-22(33-17(2)30)7-5-19-14-28-24-8-6-21(27)13-23(19)24/h6,8,11-14,22,28H,4-5,7,9-10,15-16H2,1-3H3
InChIKeyIAYBBDWLQBIJTB-UHFFFAOYSA-N
XLogP4.64
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-1H-indol-3-yl)butan-2-yl] acetate?
The IUPAC name of [1-(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-1H-indol-3-yl)butan-2-yl] acetate (CID 155384964) is [1-(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-1H-indol-3-yl)butan-2-yl] acetate.
What is the SMILES notation for [1-(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-1H-indol-3-yl)butan-2-yl] acetate?
The canonical SMILES for [1-(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-1H-indol-3-yl)butan-2-yl] acetate is CCOc1cc2c(cc1OC)CCN(CC(CCc1c[nH]c3ccc(F)cc13)OC(C)=O)C2.
What is the InChIKey of [1-(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-1H-indol-3-yl)butan-2-yl] acetate?
The InChIKey is IAYBBDWLQBIJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O4/c1-4-32-26-12-20-15-29(10-9-18(20)11-25(26)31-3)16-22(33-17(2)30)7-5-19-14-28-24-8-6-21(27)13-23(19)24/h6,8,11-14,22,28H,4-5,7,9-10,15-16H2,1-3H3.
What are the key properties of [1-(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-1H-indol-3-yl)butan-2-yl] acetate?
[1-(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-1H-indol-3-yl)butan-2-yl] acetate has a molecular weight of 454.54 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-1H-indol-3-yl)butan-2-yl] acetate is sourced from PubChem (CID 155384964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).