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

C29H25ClN4O5 — CID 11226553

IUPAC4-[5-chloro-1-[6-(furan-2-yl)-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cn(-c2nc(N3CCC(O)CC3)c3cc(-c4ccco4)ccc3n2)c2ccc(Cl)cc12
InChIInChI=1S/C29H25ClN4O5/c30-18-4-6-24-20(15-18)22(25(36)7-8-27(37)38)16-34(24)29-31-23-5-3-17(26-2-1-13-39-26)14-21(23)28(32-29)33-11-9-19(35)10-12-33/h1-6,13-16,19,35H,7-12H2,(H,37,38)
InChIKeyHMKBHXQQWBJZKY-UHFFFAOYSA-N
MW545.00 g/mol
LogP5.50
Rot. Bonds7

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

4-[5-chloro-1-[6-(furan-2-yl)-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (PubChem CID 11226553) has the molecular formula C29H25ClN4O5 and a molecular weight of 545.00 g/mol. Its IUPAC name is 4-[5-chloro-1-[6-(furan-2-yl)-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-chloro-1-[6-(furan-2-yl)-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
PubChem CID11226553
Molecular FormulaC29H25ClN4O5
Molecular Weight545.00 g/mol
Exact Mass544.15
IUPAC Name4-[5-chloro-1-[6-(furan-2-yl)-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cn(-c2nc(N3CCC(O)CC3)c3cc(-c4ccco4)ccc3n2)c2ccc(Cl)cc12
InChIInChI=1S/C29H25ClN4O5/c30-18-4-6-24-20(15-18)22(25(36)7-8-27(37)38)16-34(24)29-31-23-5-3-17(26-2-1-13-39-26)14-21(23)28(32-29)33-11-9-19(35)10-12-33/h1-6,13-16,19,35H,7-12H2,(H,37,38)
InChIKeyHMKBHXQQWBJZKY-UHFFFAOYSA-N
XLogP5.50
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.00
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-chloro-1-[6-(furan-2-yl)-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-1-[6-(furan-2-yl)-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-chloro-1-[6-(furan-2-yl)-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (CID 11226553) is 4-[5-chloro-1-[6-(furan-2-yl)-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-chloro-1-[6-(furan-2-yl)-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-chloro-1-[6-(furan-2-yl)-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1cn(-c2nc(N3CCC(O)CC3)c3cc(-c4ccco4)ccc3n2)c2ccc(Cl)cc12.
What is the InChIKey of 4-[5-chloro-1-[6-(furan-2-yl)-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The InChIKey is HMKBHXQQWBJZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O5/c30-18-4-6-24-20(15-18)22(25(36)7-8-27(37)38)16-34(24)29-31-23-5-3-17(26-2-1-13-39-26)14-21(23)28(32-29)33-11-9-19(35)10-12-33/h1-6,13-16,19,35H,7-12H2,(H,37,38).
What are the key properties of 4-[5-chloro-1-[6-(furan-2-yl)-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
4-[5-chloro-1-[6-(furan-2-yl)-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid has a molecular weight of 545.00 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-[6-(furan-2-yl)-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 11226553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).