methyl 3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanoate

C23H21FN2O5S — CID 90719015

IUPACmethyl 3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanoate
SMILESCOC(=O)CCSc1c2c(OC)c3cccnc3c(O)c2c(O)n1Cc1ccc(F)cc1
InChIInChI=1S/C23H21FN2O5S/c1-30-16(27)9-11-32-23-18-17(20(28)19-15(21(18)31-2)4-3-10-25-19)22(29)26(23)12-13-5-7-14(24)8-6-13/h3-8,10,28-29H,9,11-12H2,1-2H3
InChIKeyBVSDJSHBMQDXLG-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.45
Rot. Bonds7

About methyl 3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanoate

methyl 3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanoate (PubChem CID 90719015) has the molecular formula C23H21FN2O5S and a molecular weight of 456.50 g/mol. Its IUPAC name is methyl 3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanoate
PubChem CID90719015
Molecular FormulaC23H21FN2O5S
Molecular Weight456.50 g/mol
Exact Mass456.12
IUPAC Namemethyl 3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanoate
SMILESCOC(=O)CCSc1c2c(OC)c3cccnc3c(O)c2c(O)n1Cc1ccc(F)cc1
InChIInChI=1S/C23H21FN2O5S/c1-30-16(27)9-11-32-23-18-17(20(28)19-15(21(18)31-2)4-3-10-25-19)22(29)26(23)12-13-5-7-14(24)8-6-13/h3-8,10,28-29H,9,11-12H2,1-2H3
InChIKeyBVSDJSHBMQDXLG-UHFFFAOYSA-N
XLogP4.45
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanoate (CID 90719015) is methyl 3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanoate is COC(=O)CCSc1c2c(OC)c3cccnc3c(O)c2c(O)n1Cc1ccc(F)cc1.
What is the InChIKey of methyl 3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanoate?
The InChIKey is BVSDJSHBMQDXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5S/c1-30-16(27)9-11-32-23-18-17(20(28)19-15(21(18)31-2)4-3-10-25-19)22(29)26(23)12-13-5-7-14(24)8-6-13/h3-8,10,28-29H,9,11-12H2,1-2H3.
What are the key properties of methyl 3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanoate?
methyl 3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanoate has a molecular weight of 456.50 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanoate is sourced from PubChem (CID 90719015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).