4-oxo-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyran-2-carboxamide

C28H19N3O4 — CID 134145225

IUPAC4-oxo-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyran-2-carboxamide
SMILESO=C(c1cccc(NC(=O)c2cc(=O)cco2)c1)c1ccc2c(/C=C/c3ccccc3)n[nH]c2c1
InChIInChI=1S/C28H19N3O4/c32-22-13-14-35-26(17-22)28(34)29-21-8-4-7-19(15-21)27(33)20-10-11-23-24(30-31-25(23)16-20)12-9-18-5-2-1-3-6-18/h1-17H,(H,29,34)(H,30,31)/b12-9+
InChIKeyIKUNWLBYLLTPRN-FMIVXFBMSA-N
MW461.48 g/mol
LogP5.17
Rot. Bonds6

About 4-oxo-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyran-2-carboxamide

4-oxo-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyran-2-carboxamide (PubChem CID 134145225) has the molecular formula C28H19N3O4 and a molecular weight of 461.48 g/mol. Its IUPAC name is 4-oxo-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyran-2-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyran-2-carboxamide
PubChem CID134145225
Molecular FormulaC28H19N3O4
Molecular Weight461.48 g/mol
Exact Mass461.14
IUPAC Name4-oxo-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyran-2-carboxamide
SMILESO=C(c1cccc(NC(=O)c2cc(=O)cco2)c1)c1ccc2c(/C=C/c3ccccc3)n[nH]c2c1
InChIInChI=1S/C28H19N3O4/c32-22-13-14-35-26(17-22)28(34)29-21-8-4-7-19(15-21)27(33)20-10-11-23-24(30-31-25(23)16-20)12-9-18-5-2-1-3-6-18/h1-17H,(H,29,34)(H,30,31)/b12-9+
InChIKeyIKUNWLBYLLTPRN-FMIVXFBMSA-N
XLogP5.17
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyran-2-carboxamide?
The IUPAC name of 4-oxo-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyran-2-carboxamide (CID 134145225) is 4-oxo-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyran-2-carboxamide.
What is the SMILES notation for 4-oxo-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyran-2-carboxamide?
The canonical SMILES for 4-oxo-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyran-2-carboxamide is O=C(c1cccc(NC(=O)c2cc(=O)cco2)c1)c1ccc2c(/C=C/c3ccccc3)n[nH]c2c1.
What is the InChIKey of 4-oxo-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyran-2-carboxamide?
The InChIKey is IKUNWLBYLLTPRN-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H19N3O4/c32-22-13-14-35-26(17-22)28(34)29-21-8-4-7-19(15-21)27(33)20-10-11-23-24(30-31-25(23)16-20)12-9-18-5-2-1-3-6-18/h1-17H,(H,29,34)(H,30,31)/b12-9+.
What are the key properties of 4-oxo-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyran-2-carboxamide?
4-oxo-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyran-2-carboxamide has a molecular weight of 461.48 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]pyran-2-carboxamide is sourced from PubChem (CID 134145225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).