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

C29H21BrN4O5 — CID 11490174

IUPAC4-[5-bromo-1-[6-(furan-2-yl)-4-(furan-2-ylmethylamino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cn(-c2nc(NCc3ccco3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12
InChIInChI=1S/C29H21BrN4O5/c30-18-6-8-24-20(14-18)22(25(35)9-10-27(36)37)16-34(24)29-32-23-7-5-17(26-4-2-12-39-26)13-21(23)28(33-29)31-15-19-3-1-11-38-19/h1-8,11-14,16H,9-10,15H2,(H,36,37)(H,31,32,33)
InChIKeyMHVZMCQLJWKLLE-UHFFFAOYSA-N
MW585.41 g/mol
LogP6.85
Rot. Bonds9

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

4-[5-bromo-1-[6-(furan-2-yl)-4-(furan-2-ylmethylamino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (PubChem CID 11490174) has the molecular formula C29H21BrN4O5 and a molecular weight of 585.41 g/mol. Its IUPAC name is 4-[5-bromo-1-[6-(furan-2-yl)-4-(furan-2-ylmethylamino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-bromo-1-[6-(furan-2-yl)-4-(furan-2-ylmethylamino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
PubChem CID11490174
Molecular FormulaC29H21BrN4O5
Molecular Weight585.41 g/mol
Exact Mass584.07
IUPAC Name4-[5-bromo-1-[6-(furan-2-yl)-4-(furan-2-ylmethylamino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cn(-c2nc(NCc3ccco3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12
InChIInChI=1S/C29H21BrN4O5/c30-18-6-8-24-20(14-18)22(25(35)9-10-27(36)37)16-34(24)29-32-23-7-5-17(26-4-2-12-39-26)13-21(23)28(33-29)31-15-19-3-1-11-38-19/h1-8,11-14,16H,9-10,15H2,(H,36,37)(H,31,32,33)
InChIKeyMHVZMCQLJWKLLE-UHFFFAOYSA-N
XLogP6.85
TPSA123.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.41
LogP ≤ 56.85
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-(furan-2-ylmethylamino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-bromo-1-[6-(furan-2-yl)-4-(furan-2-ylmethylamino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (CID 11490174) is 4-[5-bromo-1-[6-(furan-2-yl)-4-(furan-2-ylmethylamino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-bromo-1-[6-(furan-2-yl)-4-(furan-2-ylmethylamino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-bromo-1-[6-(furan-2-yl)-4-(furan-2-ylmethylamino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1cn(-c2nc(NCc3ccco3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12.
What is the InChIKey of 4-[5-bromo-1-[6-(furan-2-yl)-4-(furan-2-ylmethylamino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The InChIKey is MHVZMCQLJWKLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrN4O5/c30-18-6-8-24-20(14-18)22(25(35)9-10-27(36)37)16-34(24)29-32-23-7-5-17(26-4-2-12-39-26)13-21(23)28(33-29)31-15-19-3-1-11-38-19/h1-8,11-14,16H,9-10,15H2,(H,36,37)(H,31,32,33).
What are the key properties of 4-[5-bromo-1-[6-(furan-2-yl)-4-(furan-2-ylmethylamino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
4-[5-bromo-1-[6-(furan-2-yl)-4-(furan-2-ylmethylamino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid has a molecular weight of 585.41 g/mol, XLogP of 6.85, 9 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-(furan-2-ylmethylamino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 11490174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).