4-bromo-1-[3-[(7-chloroquinolin-4-yl)amino]propyl]indole-2,3-dione

C20H15BrClN3O2 — CID 46933624

IUPAC4-bromo-1-[3-[(7-chloroquinolin-4-yl)amino]propyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCCNc2ccnc3cc(Cl)ccc23)c2cccc(Br)c21
InChIInChI=1S/C20H15BrClN3O2/c21-14-3-1-4-17-18(14)19(26)20(27)25(17)10-2-8-23-15-7-9-24-16-11-12(22)5-6-13(15)16/h1,3-7,9,11H,2,8,10H2,(H,23,24)
InChIKeyFYPOAFZMPVPEHD-UHFFFAOYSA-N
MW444.72 g/mol
LogP4.68
Rot. Bonds5

About 4-bromo-1-[3-[(7-chloroquinolin-4-yl)amino]propyl]indole-2,3-dione

4-bromo-1-[3-[(7-chloroquinolin-4-yl)amino]propyl]indole-2,3-dione (PubChem CID 46933624) has the molecular formula C20H15BrClN3O2 and a molecular weight of 444.72 g/mol. Its IUPAC name is 4-bromo-1-[3-[(7-chloroquinolin-4-yl)amino]propyl]indole-2,3-dione.

Molecular Properties

Compound Name4-bromo-1-[3-[(7-chloroquinolin-4-yl)amino]propyl]indole-2,3-dione
PubChem CID46933624
Molecular FormulaC20H15BrClN3O2
Molecular Weight444.72 g/mol
Exact Mass443.00
IUPAC Name4-bromo-1-[3-[(7-chloroquinolin-4-yl)amino]propyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCCNc2ccnc3cc(Cl)ccc23)c2cccc(Br)c21
InChIInChI=1S/C20H15BrClN3O2/c21-14-3-1-4-17-18(14)19(26)20(27)25(17)10-2-8-23-15-7-9-24-16-11-12(22)5-6-13(15)16/h1,3-7,9,11H,2,8,10H2,(H,23,24)
InChIKeyFYPOAFZMPVPEHD-UHFFFAOYSA-N
XLogP4.68
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.72
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[3-[(7-chloroquinolin-4-yl)amino]propyl]indole-2,3-dione?
The IUPAC name of 4-bromo-1-[3-[(7-chloroquinolin-4-yl)amino]propyl]indole-2,3-dione (CID 46933624) is 4-bromo-1-[3-[(7-chloroquinolin-4-yl)amino]propyl]indole-2,3-dione.
What is the SMILES notation for 4-bromo-1-[3-[(7-chloroquinolin-4-yl)amino]propyl]indole-2,3-dione?
The canonical SMILES for 4-bromo-1-[3-[(7-chloroquinolin-4-yl)amino]propyl]indole-2,3-dione is O=C1C(=O)N(CCCNc2ccnc3cc(Cl)ccc23)c2cccc(Br)c21.
What is the InChIKey of 4-bromo-1-[3-[(7-chloroquinolin-4-yl)amino]propyl]indole-2,3-dione?
The InChIKey is FYPOAFZMPVPEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClN3O2/c21-14-3-1-4-17-18(14)19(26)20(27)25(17)10-2-8-23-15-7-9-24-16-11-12(22)5-6-13(15)16/h1,3-7,9,11H,2,8,10H2,(H,23,24).
What are the key properties of 4-bromo-1-[3-[(7-chloroquinolin-4-yl)amino]propyl]indole-2,3-dione?
4-bromo-1-[3-[(7-chloroquinolin-4-yl)amino]propyl]indole-2,3-dione has a molecular weight of 444.72 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[3-[(7-chloroquinolin-4-yl)amino]propyl]indole-2,3-dione is sourced from PubChem (CID 46933624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).