1-[2-[5-bromo-3-(3-carboxypropanoyl)indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl]piperidine-4-carboxylic acid

C30H25BrN4O6 — CID 11479069

IUPAC1-[2-[5-bromo-3-(3-carboxypropanoyl)indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)CCC(=O)c1cn(-c2nc(N3CCC(C(=O)O)CC3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12
InChIInChI=1S/C30H25BrN4O6/c31-19-4-6-24-20(15-19)22(25(36)7-8-27(37)38)16-35(24)30-32-23-5-3-18(26-2-1-13-41-26)14-21(23)28(33-30)34-11-9-17(10-12-34)29(39)40/h1-6,13-17H,7-12H2,(H,37,38)(H,39,40)
InChIKeyZELDTDQTTPGSML-UHFFFAOYSA-N
MW617.46 g/mol
LogP5.94
Rot. Bonds8

About 1-[2-[5-bromo-3-(3-carboxypropanoyl)indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl]piperidine-4-carboxylic acid

1-[2-[5-bromo-3-(3-carboxypropanoyl)indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl]piperidine-4-carboxylic acid (PubChem CID 11479069) has the molecular formula C30H25BrN4O6 and a molecular weight of 617.46 g/mol. Its IUPAC name is 1-[2-[5-bromo-3-(3-carboxypropanoyl)indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[5-bromo-3-(3-carboxypropanoyl)indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl]piperidine-4-carboxylic acid
PubChem CID11479069
Molecular FormulaC30H25BrN4O6
Molecular Weight617.46 g/mol
Exact Mass616.10
IUPAC Name1-[2-[5-bromo-3-(3-carboxypropanoyl)indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)CCC(=O)c1cn(-c2nc(N3CCC(C(=O)O)CC3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12
InChIInChI=1S/C30H25BrN4O6/c31-19-4-6-24-20(15-19)22(25(36)7-8-27(37)38)16-35(24)30-32-23-5-3-18(26-2-1-13-41-26)14-21(23)28(33-30)34-11-9-17(10-12-34)29(39)40/h1-6,13-17H,7-12H2,(H,37,38)(H,39,40)
InChIKeyZELDTDQTTPGSML-UHFFFAOYSA-N
XLogP5.94
TPSA138.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.46
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[5-bromo-3-(3-carboxypropanoyl)indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl]piperidine-4-carboxylic 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 1-[2-[5-bromo-3-(3-carboxypropanoyl)indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[5-bromo-3-(3-carboxypropanoyl)indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl]piperidine-4-carboxylic acid (CID 11479069) is 1-[2-[5-bromo-3-(3-carboxypropanoyl)indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[5-bromo-3-(3-carboxypropanoyl)indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[5-bromo-3-(3-carboxypropanoyl)indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl]piperidine-4-carboxylic acid is O=C(O)CCC(=O)c1cn(-c2nc(N3CCC(C(=O)O)CC3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12.
What is the InChIKey of 1-[2-[5-bromo-3-(3-carboxypropanoyl)indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is ZELDTDQTTPGSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN4O6/c31-19-4-6-24-20(15-19)22(25(36)7-8-27(37)38)16-35(24)30-32-23-5-3-18(26-2-1-13-41-26)14-21(23)28(33-30)34-11-9-17(10-12-34)29(39)40/h1-6,13-17H,7-12H2,(H,37,38)(H,39,40).
What are the key properties of 1-[2-[5-bromo-3-(3-carboxypropanoyl)indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl]piperidine-4-carboxylic acid?
1-[2-[5-bromo-3-(3-carboxypropanoyl)indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 617.46 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-bromo-3-(3-carboxypropanoyl)indol-1-yl]-6-(furan-2-yl)quinazolin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 11479069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).