1-acetyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrrolidine-2-carboxamide

C28H26N4O3 — CID 134144248

IUPAC1-acetyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCCC1C(=O)Nc1cccc(Oc2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1
InChIInChI=1S/C28H26N4O3/c1-19(33)32-16-6-11-27(32)28(34)29-21-9-5-10-22(17-21)35-23-13-14-24-25(30-31-26(24)18-23)15-12-20-7-3-2-4-8-20/h2-5,7-10,12-15,17-18,27H,6,11,16H2,1H3,(H,29,34)(H,30,31)/b15-12+
InChIKeyOVKARCSFHIPPQU-NTCAYCPXSA-N
MW466.54 g/mol
LogP5.47
Rot. Bonds6

About 1-acetyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrrolidine-2-carboxamide

1-acetyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrrolidine-2-carboxamide (PubChem CID 134144248) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 1-acetyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrrolidine-2-carboxamide
PubChem CID134144248
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name1-acetyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCCC1C(=O)Nc1cccc(Oc2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1
InChIInChI=1S/C28H26N4O3/c1-19(33)32-16-6-11-27(32)28(34)29-21-9-5-10-22(17-21)35-23-13-14-24-25(30-31-26(24)18-23)15-12-20-7-3-2-4-8-20/h2-5,7-10,12-15,17-18,27H,6,11,16H2,1H3,(H,29,34)(H,30,31)/b15-12+
InChIKeyOVKARCSFHIPPQU-NTCAYCPXSA-N
XLogP5.47
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-acetyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrrolidine-2-carboxamide (CID 134144248) is 1-acetyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-acetyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-acetyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrrolidine-2-carboxamide is CC(=O)N1CCCC1C(=O)Nc1cccc(Oc2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1.
What is the InChIKey of 1-acetyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is OVKARCSFHIPPQU-NTCAYCPXSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-19(33)32-16-6-11-27(32)28(34)29-21-9-5-10-22(17-21)35-23-13-14-24-25(30-31-26(24)18-23)15-12-20-7-3-2-4-8-20/h2-5,7-10,12-15,17-18,27H,6,11,16H2,1H3,(H,29,34)(H,30,31)/b15-12+.
What are the key properties of 1-acetyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrrolidine-2-carboxamide?
1-acetyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134144248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).