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

C30H21BrN4O4 — CID 59981919

IUPACmethyl 4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cn(-c2nc(-c3ccccn3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12
InChIInChI=1S/C30H21BrN4O4/c1-38-28(37)12-11-26(36)22-17-35(25-10-8-19(31)16-20(22)25)30-33-23-9-7-18(27-6-4-14-39-27)15-21(23)29(34-30)24-5-2-3-13-32-24/h2-10,13-17H,11-12H2,1H3
InChIKeyMDOZKZXLGXCFQP-UHFFFAOYSA-N
MW581.43 g/mol
LogP6.79
Rot. Bonds7

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

methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoate (PubChem CID 59981919) has the molecular formula C30H21BrN4O4 and a molecular weight of 581.43 g/mol. Its IUPAC name is methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoate
PubChem CID59981919
Molecular FormulaC30H21BrN4O4
Molecular Weight581.43 g/mol
Exact Mass580.07
IUPAC Namemethyl 4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cn(-c2nc(-c3ccccn3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12
InChIInChI=1S/C30H21BrN4O4/c1-38-28(37)12-11-26(36)22-17-35(25-10-8-19(31)16-20(22)25)30-33-23-9-7-18(27-6-4-14-39-27)15-21(23)29(34-30)24-5-2-3-13-32-24/h2-10,13-17H,11-12H2,1H3
InChIKeyMDOZKZXLGXCFQP-UHFFFAOYSA-N
XLogP6.79
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.43
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoate (CID 59981919) is methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoate is COC(=O)CCC(=O)c1cn(-c2nc(-c3ccccn3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12.
What is the InChIKey of methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoate?
The InChIKey is MDOZKZXLGXCFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BrN4O4/c1-38-28(37)12-11-26(36)22-17-35(25-10-8-19(31)16-20(22)25)30-33-23-9-7-18(27-6-4-14-39-27)15-21(23)29(34-30)24-5-2-3-13-32-24/h2-10,13-17H,11-12H2,1H3.
What are the key properties of methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoate?
methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoate has a molecular weight of 581.43 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoate is sourced from PubChem (CID 59981919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).