8-[4-[2-[(2-chlorophenyl)methyl]-1H-indol-7-yl]triazol-1-yl]chromen-2-one

C26H17ClN4O2 — CID 175149903

IUPAC8-[4-[2-[(2-chlorophenyl)methyl]-1H-indol-7-yl]triazol-1-yl]chromen-2-one
SMILESO=c1ccc2cccc(-n3cc(-c4cccc5cc(Cc6ccccc6Cl)[nH]c45)nn3)c2o1
InChIInChI=1S/C26H17ClN4O2/c27-21-9-2-1-5-17(21)13-19-14-18-7-3-8-20(25(18)28-19)22-15-31(30-29-22)23-10-4-6-16-11-12-24(32)33-26(16)23/h1-12,14-15,28H,13H2
InChIKeyAJSWPWPZAXTHMT-UHFFFAOYSA-N
MW452.90 g/mol
LogP5.77
Rot. Bonds4

About 8-[4-[2-[(2-chlorophenyl)methyl]-1H-indol-7-yl]triazol-1-yl]chromen-2-one

8-[4-[2-[(2-chlorophenyl)methyl]-1H-indol-7-yl]triazol-1-yl]chromen-2-one (PubChem CID 175149903) has the molecular formula C26H17ClN4O2 and a molecular weight of 452.90 g/mol. Its IUPAC name is 8-[4-[2-[(2-chlorophenyl)methyl]-1H-indol-7-yl]triazol-1-yl]chromen-2-one.

Molecular Properties

Compound Name8-[4-[2-[(2-chlorophenyl)methyl]-1H-indol-7-yl]triazol-1-yl]chromen-2-one
PubChem CID175149903
Molecular FormulaC26H17ClN4O2
Molecular Weight452.90 g/mol
Exact Mass452.10
IUPAC Name8-[4-[2-[(2-chlorophenyl)methyl]-1H-indol-7-yl]triazol-1-yl]chromen-2-one
SMILESO=c1ccc2cccc(-n3cc(-c4cccc5cc(Cc6ccccc6Cl)[nH]c45)nn3)c2o1
InChIInChI=1S/C26H17ClN4O2/c27-21-9-2-1-5-17(21)13-19-14-18-7-3-8-20(25(18)28-19)22-15-31(30-29-22)23-10-4-6-16-11-12-24(32)33-26(16)23/h1-12,14-15,28H,13H2
InChIKeyAJSWPWPZAXTHMT-UHFFFAOYSA-N
XLogP5.77
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.90
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[(2-chlorophenyl)methyl]-1H-indol-7-yl]triazol-1-yl]chromen-2-one?
The IUPAC name of 8-[4-[2-[(2-chlorophenyl)methyl]-1H-indol-7-yl]triazol-1-yl]chromen-2-one (CID 175149903) is 8-[4-[2-[(2-chlorophenyl)methyl]-1H-indol-7-yl]triazol-1-yl]chromen-2-one.
What is the SMILES notation for 8-[4-[2-[(2-chlorophenyl)methyl]-1H-indol-7-yl]triazol-1-yl]chromen-2-one?
The canonical SMILES for 8-[4-[2-[(2-chlorophenyl)methyl]-1H-indol-7-yl]triazol-1-yl]chromen-2-one is O=c1ccc2cccc(-n3cc(-c4cccc5cc(Cc6ccccc6Cl)[nH]c45)nn3)c2o1.
What is the InChIKey of 8-[4-[2-[(2-chlorophenyl)methyl]-1H-indol-7-yl]triazol-1-yl]chromen-2-one?
The InChIKey is AJSWPWPZAXTHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN4O2/c27-21-9-2-1-5-17(21)13-19-14-18-7-3-8-20(25(18)28-19)22-15-31(30-29-22)23-10-4-6-16-11-12-24(32)33-26(16)23/h1-12,14-15,28H,13H2.
What are the key properties of 8-[4-[2-[(2-chlorophenyl)methyl]-1H-indol-7-yl]triazol-1-yl]chromen-2-one?
8-[4-[2-[(2-chlorophenyl)methyl]-1H-indol-7-yl]triazol-1-yl]chromen-2-one has a molecular weight of 452.90 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-[(2-chlorophenyl)methyl]-1H-indol-7-yl]triazol-1-yl]chromen-2-one is sourced from PubChem (CID 175149903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).