4-oxo-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]-4-pyrrolidin-1-ylbutanamide

C29H28N4O3 — CID 134136223

IUPAC4-oxo-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]-4-pyrrolidin-1-ylbutanamide
SMILESO=C(CCC(=O)N1CCCC1)Nc1cccc(Oc2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1
InChIInChI=1S/C29H28N4O3/c34-28(15-16-29(35)33-17-4-5-18-33)30-22-9-6-10-23(19-22)36-24-12-13-25-26(31-32-27(25)20-24)14-11-21-7-2-1-3-8-21/h1-3,6-14,19-20H,4-5,15-18H2,(H,30,34)(H,31,32)/b14-11+
InChIKeyOSRYQVYZWMUNKG-SDNWHVSQSA-N
MW480.57 g/mol
LogP5.87
Rot. Bonds8

About 4-oxo-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]-4-pyrrolidin-1-ylbutanamide

4-oxo-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]-4-pyrrolidin-1-ylbutanamide (PubChem CID 134136223) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-oxo-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

Compound Name4-oxo-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]-4-pyrrolidin-1-ylbutanamide
PubChem CID134136223
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name4-oxo-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]-4-pyrrolidin-1-ylbutanamide
SMILESO=C(CCC(=O)N1CCCC1)Nc1cccc(Oc2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1
InChIInChI=1S/C29H28N4O3/c34-28(15-16-29(35)33-17-4-5-18-33)30-22-9-6-10-23(19-22)36-24-12-13-25-26(31-32-27(25)20-24)14-11-21-7-2-1-3-8-21/h1-3,6-14,19-20H,4-5,15-18H2,(H,30,34)(H,31,32)/b14-11+
InChIKeyOSRYQVYZWMUNKG-SDNWHVSQSA-N
XLogP5.87
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]-4-pyrrolidin-1-ylbutanamide?
The IUPAC name of 4-oxo-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]-4-pyrrolidin-1-ylbutanamide (CID 134136223) is 4-oxo-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]-4-pyrrolidin-1-ylbutanamide.
What is the SMILES notation for 4-oxo-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]-4-pyrrolidin-1-ylbutanamide?
The canonical SMILES for 4-oxo-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]-4-pyrrolidin-1-ylbutanamide is O=C(CCC(=O)N1CCCC1)Nc1cccc(Oc2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1.
What is the InChIKey of 4-oxo-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]-4-pyrrolidin-1-ylbutanamide?
The InChIKey is OSRYQVYZWMUNKG-SDNWHVSQSA-N. The full InChI is InChI=1S/C29H28N4O3/c34-28(15-16-29(35)33-17-4-5-18-33)30-22-9-6-10-23(19-22)36-24-12-13-25-26(31-32-27(25)20-24)14-11-21-7-2-1-3-8-21/h1-3,6-14,19-20H,4-5,15-18H2,(H,30,34)(H,31,32)/b14-11+.
What are the key properties of 4-oxo-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]-4-pyrrolidin-1-ylbutanamide?
4-oxo-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]-4-pyrrolidin-1-ylbutanamide has a molecular weight of 480.57 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]-4-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 134136223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).