methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoate

C32H25BrN4O5 — CID 59981923

IUPACmethyl 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cn(-c2nc(Nc3ccc(OC)cc3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12
InChIInChI=1S/C32H25BrN4O5/c1-40-22-9-7-21(8-10-22)34-31-24-16-19(29-4-3-15-42-29)5-11-26(24)35-32(36-31)37-18-25(28(38)13-14-30(39)41-2)23-17-20(33)6-12-27(23)37/h3-12,15-18H,13-14H2,1-2H3,(H,34,35,36)
InChIKeyROEPVXYBUCIGKS-UHFFFAOYSA-N
MW625.48 g/mol
LogP7.48
Rot. Bonds9

About methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoate

methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoate (PubChem CID 59981923) has the molecular formula C32H25BrN4O5 and a molecular weight of 625.48 g/mol. Its IUPAC name is methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoate
PubChem CID59981923
Molecular FormulaC32H25BrN4O5
Molecular Weight625.48 g/mol
Exact Mass624.10
IUPAC Namemethyl 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cn(-c2nc(Nc3ccc(OC)cc3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12
InChIInChI=1S/C32H25BrN4O5/c1-40-22-9-7-21(8-10-22)34-31-24-16-19(29-4-3-15-42-29)5-11-26(24)35-32(36-31)37-18-25(28(38)13-14-30(39)41-2)23-17-20(33)6-12-27(23)37/h3-12,15-18H,13-14H2,1-2H3,(H,34,35,36)
InChIKeyROEPVXYBUCIGKS-UHFFFAOYSA-N
XLogP7.48
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.48
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoate (CID 59981923) is methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoate is COC(=O)CCC(=O)c1cn(-c2nc(Nc3ccc(OC)cc3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12.
What is the InChIKey of methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoate?
The InChIKey is ROEPVXYBUCIGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25BrN4O5/c1-40-22-9-7-21(8-10-22)34-31-24-16-19(29-4-3-15-42-29)5-11-26(24)35-32(36-31)37-18-25(28(38)13-14-30(39)41-2)23-17-20(33)6-12-27(23)37/h3-12,15-18H,13-14H2,1-2H3,(H,34,35,36).
What are the key properties of methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoate?
methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoate has a molecular weight of 625.48 g/mol, XLogP of 7.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoate is sourced from PubChem (CID 59981923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).