1-acetyl-N-[3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indazol-6-yl]oxy]phenyl]piperidine-4-carboxamide

C29H27ClN4O3 — CID 22978012

About 1-acetyl-N-[3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indazol-6-yl]oxy]phenyl]piperidine-4-carboxamide

1-acetyl-N-[3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indazol-6-yl]oxy]phenyl]piperidine-4-carboxamide (PubChem CID 22978012) has the molecular formula C29H27ClN4O3 and a molecular weight of 515.01 g/mol. Its IUPAC name is 1-acetyl-N-[3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indazol-6-yl]oxy]phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-[3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indazol-6-yl]oxy]phenyl]piperidine-4-carboxamide
• PubChem CID: 22978012
• Molecular Formula: C29H27ClN4O3
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.18
• IUPAC Name: 1-acetyl-N-[3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indazol-6-yl]oxy]phenyl]piperidine-4-carboxamide
• SMILES: CC(=O)N1CCC(C(=O)Nc2cccc(Oc3ccc4c(/C=C/c5ccc(Cl)cc5)n[nH]c4c3)c2)CC1
• InChI: InChI=1S/C29H27ClN4O3/c1-19(35)34-15-13-21(14-16-34)29(36)31-23-3-2-4-24(17-23)37-25-10-11-26-27(32-33-28(26)18-25)12-7-20-5-8-22(30)9-6-20/h2-12,17-18,21H,13-16H2,1H3,(H,31,36)(H,32,33)/b12-7+
• InChIKey: BFVFAZRYGYRAHG-KPKJPENVSA-N
• XLogP: 6.38
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indazol-6-yl]oxy]phenyl]piperidine-4-carboxamide?

The IUPAC name of 1-acetyl-N-[3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indazol-6-yl]oxy]phenyl]piperidine-4-carboxamide (CID 22978012) is 1-acetyl-N-[3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indazol-6-yl]oxy]phenyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-acetyl-N-[3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indazol-6-yl]oxy]phenyl]piperidine-4-carboxamide?

The canonical SMILES for 1-acetyl-N-[3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indazol-6-yl]oxy]phenyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)Nc2cccc(Oc3ccc4c(/C=C/c5ccc(Cl)cc5)n[nH]c4c3)c2)CC1.

What is the InChIKey of 1-acetyl-N-[3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indazol-6-yl]oxy]phenyl]piperidine-4-carboxamide?

The InChIKey is BFVFAZRYGYRAHG-KPKJPENVSA-N. The full InChI is InChI=1S/C29H27ClN4O3/c1-19(35)34-15-13-21(14-16-34)29(36)31-23-3-2-4-24(17-23)37-25-10-11-26-27(32-33-28(26)18-25)12-7-20-5-8-22(30)9-6-20/h2-12,17-18,21H,13-16H2,1H3,(H,31,36)(H,32,33)/b12-7+.

What are the key properties of 1-acetyl-N-[3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indazol-6-yl]oxy]phenyl]piperidine-4-carboxamide?

1-acetyl-N-[3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indazol-6-yl]oxy]phenyl]piperidine-4-carboxamide has a molecular weight of 515.01 g/mol, XLogP of 6.38, 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-(4-chlorophenyl)ethenyl]-1H-indazol-6-yl]oxy]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 22978012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).