1-[[3-(7-chloroquinolin-4-yl)triazol-4-yl]methyl]indole-2,3-dione

C20H12ClN5O2 — CID 71653764

IUPAC1-[[3-(7-chloroquinolin-4-yl)triazol-4-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2cnnn2-c2ccnc3cc(Cl)ccc23)c2ccccc21
InChIInChI=1S/C20H12ClN5O2/c21-12-5-6-14-16(9-12)22-8-7-18(14)26-13(10-23-24-26)11-25-17-4-2-1-3-15(17)19(27)20(25)28/h1-10H,11H2
InChIKeyCQQNVIIOWMOFSJ-UHFFFAOYSA-N
MW389.80 g/mol
LogP3.20
Rot. Bonds3

About 1-[[3-(7-chloroquinolin-4-yl)triazol-4-yl]methyl]indole-2,3-dione

1-[[3-(7-chloroquinolin-4-yl)triazol-4-yl]methyl]indole-2,3-dione (PubChem CID 71653764) has the molecular formula C20H12ClN5O2 and a molecular weight of 389.80 g/mol. Its IUPAC name is 1-[[3-(7-chloroquinolin-4-yl)triazol-4-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[[3-(7-chloroquinolin-4-yl)triazol-4-yl]methyl]indole-2,3-dione
PubChem CID71653764
Molecular FormulaC20H12ClN5O2
Molecular Weight389.80 g/mol
Exact Mass389.07
IUPAC Name1-[[3-(7-chloroquinolin-4-yl)triazol-4-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2cnnn2-c2ccnc3cc(Cl)ccc23)c2ccccc21
InChIInChI=1S/C20H12ClN5O2/c21-12-5-6-14-16(9-12)22-8-7-18(14)26-13(10-23-24-26)11-25-17-4-2-1-3-15(17)19(27)20(25)28/h1-10H,11H2
InChIKeyCQQNVIIOWMOFSJ-UHFFFAOYSA-N
XLogP3.20
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(7-chloroquinolin-4-yl)triazol-4-yl]methyl]indole-2,3-dione?
The IUPAC name of 1-[[3-(7-chloroquinolin-4-yl)triazol-4-yl]methyl]indole-2,3-dione (CID 71653764) is 1-[[3-(7-chloroquinolin-4-yl)triazol-4-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 1-[[3-(7-chloroquinolin-4-yl)triazol-4-yl]methyl]indole-2,3-dione?
The canonical SMILES for 1-[[3-(7-chloroquinolin-4-yl)triazol-4-yl]methyl]indole-2,3-dione is O=C1C(=O)N(Cc2cnnn2-c2ccnc3cc(Cl)ccc23)c2ccccc21.
What is the InChIKey of 1-[[3-(7-chloroquinolin-4-yl)triazol-4-yl]methyl]indole-2,3-dione?
The InChIKey is CQQNVIIOWMOFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN5O2/c21-12-5-6-14-16(9-12)22-8-7-18(14)26-13(10-23-24-26)11-25-17-4-2-1-3-15(17)19(27)20(25)28/h1-10H,11H2.
What are the key properties of 1-[[3-(7-chloroquinolin-4-yl)triazol-4-yl]methyl]indole-2,3-dione?
1-[[3-(7-chloroquinolin-4-yl)triazol-4-yl]methyl]indole-2,3-dione has a molecular weight of 389.80 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(7-chloroquinolin-4-yl)triazol-4-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 71653764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).