4-[5-bromo-1-[6-(furan-2-yl)-4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid

C32H25BrN4O5 — CID 11377109

IUPAC4-[5-bromo-1-[6-(furan-2-yl)-4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESCOc1ccc(CNc2nc(-n3cc(C(=O)CCC(=O)O)c4cc(Br)ccc43)nc3ccc(-c4ccco4)cc23)cc1
InChIInChI=1S/C32H25BrN4O5/c1-41-22-8-4-19(5-9-22)17-34-31-24-15-20(29-3-2-14-42-29)6-10-26(24)35-32(36-31)37-18-25(28(38)12-13-30(39)40)23-16-21(33)7-11-27(23)37/h2-11,14-16,18H,12-13,17H2,1H3,(H,39,40)(H,34,35,36)
InChIKeyXRKNZXIAIDMNRZ-UHFFFAOYSA-N
MW625.48 g/mol
LogP7.26
Rot. Bonds10

About 4-[5-bromo-1-[6-(furan-2-yl)-4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid

4-[5-bromo-1-[6-(furan-2-yl)-4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (PubChem CID 11377109) has the molecular formula C32H25BrN4O5 and a molecular weight of 625.48 g/mol. Its IUPAC name is 4-[5-bromo-1-[6-(furan-2-yl)-4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-bromo-1-[6-(furan-2-yl)-4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
PubChem CID11377109
Molecular FormulaC32H25BrN4O5
Molecular Weight625.48 g/mol
Exact Mass624.10
IUPAC Name4-[5-bromo-1-[6-(furan-2-yl)-4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESCOc1ccc(CNc2nc(-n3cc(C(=O)CCC(=O)O)c4cc(Br)ccc43)nc3ccc(-c4ccco4)cc23)cc1
InChIInChI=1S/C32H25BrN4O5/c1-41-22-8-4-19(5-9-22)17-34-31-24-15-20(29-3-2-14-42-29)6-10-26(24)35-32(36-31)37-18-25(28(38)12-13-30(39)40)23-16-21(33)7-11-27(23)37/h2-11,14-16,18H,12-13,17H2,1H3,(H,39,40)(H,34,35,36)
InChIKeyXRKNZXIAIDMNRZ-UHFFFAOYSA-N
XLogP7.26
TPSA119.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.48
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-1-[6-(furan-2-yl)-4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-bromo-1-[6-(furan-2-yl)-4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (CID 11377109) is 4-[5-bromo-1-[6-(furan-2-yl)-4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-bromo-1-[6-(furan-2-yl)-4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-bromo-1-[6-(furan-2-yl)-4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is COc1ccc(CNc2nc(-n3cc(C(=O)CCC(=O)O)c4cc(Br)ccc43)nc3ccc(-c4ccco4)cc23)cc1.
What is the InChIKey of 4-[5-bromo-1-[6-(furan-2-yl)-4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The InChIKey is XRKNZXIAIDMNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25BrN4O5/c1-41-22-8-4-19(5-9-22)17-34-31-24-15-20(29-3-2-14-42-29)6-10-26(24)35-32(36-31)37-18-25(28(38)12-13-30(39)40)23-16-21(33)7-11-27(23)37/h2-11,14-16,18H,12-13,17H2,1H3,(H,39,40)(H,34,35,36).
What are the key properties of 4-[5-bromo-1-[6-(furan-2-yl)-4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
4-[5-bromo-1-[6-(furan-2-yl)-4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid has a molecular weight of 625.48 g/mol, XLogP of 7.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-1-[6-(furan-2-yl)-4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 11377109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).