5-chloro-1-[[1-[2-(7-chloro-2-oxochromen-3-yl)-2-oxoethyl]triazol-4-yl]methyl]indole-2,3-dione

C22H12Cl2N4O5 — CID 162013576

IUPAC5-chloro-1-[[1-[2-(7-chloro-2-oxochromen-3-yl)-2-oxoethyl]triazol-4-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2cn(CC(=O)c3cc4ccc(Cl)cc4oc3=O)nn2)c2ccc(Cl)cc21
InChIInChI=1S/C22H12Cl2N4O5/c23-12-3-4-17-15(6-12)20(30)21(31)28(17)9-14-8-27(26-25-14)10-18(29)16-5-11-1-2-13(24)7-19(11)33-22(16)32/h1-8H,9-10H2
InChIKeyYTUNDEGYEALCAS-UHFFFAOYSA-N
MW483.27 g/mol
LogP3.30
Rot. Bonds5

About 5-chloro-1-[[1-[2-(7-chloro-2-oxochromen-3-yl)-2-oxoethyl]triazol-4-yl]methyl]indole-2,3-dione

5-chloro-1-[[1-[2-(7-chloro-2-oxochromen-3-yl)-2-oxoethyl]triazol-4-yl]methyl]indole-2,3-dione (PubChem CID 162013576) has the molecular formula C22H12Cl2N4O5 and a molecular weight of 483.27 g/mol. Its IUPAC name is 5-chloro-1-[[1-[2-(7-chloro-2-oxochromen-3-yl)-2-oxoethyl]triazol-4-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-1-[[1-[2-(7-chloro-2-oxochromen-3-yl)-2-oxoethyl]triazol-4-yl]methyl]indole-2,3-dione
PubChem CID162013576
Molecular FormulaC22H12Cl2N4O5
Molecular Weight483.27 g/mol
Exact Mass482.02
IUPAC Name5-chloro-1-[[1-[2-(7-chloro-2-oxochromen-3-yl)-2-oxoethyl]triazol-4-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2cn(CC(=O)c3cc4ccc(Cl)cc4oc3=O)nn2)c2ccc(Cl)cc21
InChIInChI=1S/C22H12Cl2N4O5/c23-12-3-4-17-15(6-12)20(30)21(31)28(17)9-14-8-27(26-25-14)10-18(29)16-5-11-1-2-13(24)7-19(11)33-22(16)32/h1-8H,9-10H2
InChIKeyYTUNDEGYEALCAS-UHFFFAOYSA-N
XLogP3.30
TPSA115.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.27
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[[1-[2-(7-chloro-2-oxochromen-3-yl)-2-oxoethyl]triazol-4-yl]methyl]indole-2,3-dione?
The IUPAC name of 5-chloro-1-[[1-[2-(7-chloro-2-oxochromen-3-yl)-2-oxoethyl]triazol-4-yl]methyl]indole-2,3-dione (CID 162013576) is 5-chloro-1-[[1-[2-(7-chloro-2-oxochromen-3-yl)-2-oxoethyl]triazol-4-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 5-chloro-1-[[1-[2-(7-chloro-2-oxochromen-3-yl)-2-oxoethyl]triazol-4-yl]methyl]indole-2,3-dione?
The canonical SMILES for 5-chloro-1-[[1-[2-(7-chloro-2-oxochromen-3-yl)-2-oxoethyl]triazol-4-yl]methyl]indole-2,3-dione is O=C1C(=O)N(Cc2cn(CC(=O)c3cc4ccc(Cl)cc4oc3=O)nn2)c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-1-[[1-[2-(7-chloro-2-oxochromen-3-yl)-2-oxoethyl]triazol-4-yl]methyl]indole-2,3-dione?
The InChIKey is YTUNDEGYEALCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2N4O5/c23-12-3-4-17-15(6-12)20(30)21(31)28(17)9-14-8-27(26-25-14)10-18(29)16-5-11-1-2-13(24)7-19(11)33-22(16)32/h1-8H,9-10H2.
What are the key properties of 5-chloro-1-[[1-[2-(7-chloro-2-oxochromen-3-yl)-2-oxoethyl]triazol-4-yl]methyl]indole-2,3-dione?
5-chloro-1-[[1-[2-(7-chloro-2-oxochromen-3-yl)-2-oxoethyl]triazol-4-yl]methyl]indole-2,3-dione has a molecular weight of 483.27 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[[1-[2-(7-chloro-2-oxochromen-3-yl)-2-oxoethyl]triazol-4-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 162013576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).