N-[5-[3-[4-[(E)-1-pyridin-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide

C28H26N6O — CID 137086923

About N-[5-[3-[4-[(E)-1-pyridin-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide

N-[5-[3-[4-[(E)-1-pyridin-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide (PubChem CID 137086923) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is N-[5-[3-[4-[(E)-1-pyridin-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[(E)-1-pyridin-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137086923
• Molecular Formula: C28H26N6O
• Molecular Weight: 462.56 g/mol
• Exact Mass: 462.22
• IUPAC Name: N-[5-[3-[4-[(E)-1-pyridin-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
• SMILES: C/C=C(\c1c[nH]c(-c2n[nH]c3ccc(-c4cncc(NC(=O)CCC)c4)cc23)c1)c1ccccn1
• InChI: InChI=1S/C28H26N6O/c1-3-7-27(35)32-21-12-19(15-29-17-21)18-9-10-25-23(13-18)28(34-33-25)26-14-20(16-31-26)22(4-2)24-8-5-6-11-30-24/h4-6,8-17,31H,3,7H2,1-2H3,(H,32,35)(H,33,34)/b22-4+
• InChIKey: UAICIQHEDUYYQR-LKNXVUQUSA-N
• XLogP: 6.21
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.56
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[(E)-1-pyridin-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?

The IUPAC name of N-[5-[3-[4-[(E)-1-pyridin-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide (CID 137086923) is N-[5-[3-[4-[(E)-1-pyridin-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide.

What is the SMILES notation for N-[5-[3-[4-[(E)-1-pyridin-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?

The canonical SMILES for N-[5-[3-[4-[(E)-1-pyridin-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide is C/C=C(\c1c[nH]c(-c2n[nH]c3ccc(-c4cncc(NC(=O)CCC)c4)cc23)c1)c1ccccn1.

What is the InChIKey of N-[5-[3-[4-[(E)-1-pyridin-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?

The InChIKey is UAICIQHEDUYYQR-LKNXVUQUSA-N. The full InChI is InChI=1S/C28H26N6O/c1-3-7-27(35)32-21-12-19(15-29-17-21)18-9-10-25-23(13-18)28(34-33-25)26-14-20(16-31-26)22(4-2)24-8-5-6-11-30-24/h4-6,8-17,31H,3,7H2,1-2H3,(H,32,35)(H,33,34)/b22-4+.

What are the key properties of N-[5-[3-[4-[(E)-1-pyridin-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?

N-[5-[3-[4-[(E)-1-pyridin-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide has a molecular weight of 462.56 g/mol, XLogP of 6.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[(E)-1-pyridin-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137086923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).