N-[1-(4-chlorophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

C29H23ClN4OS — CID 134132557

About N-[1-(4-chlorophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

N-[1-(4-chlorophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 134132557) has the molecular formula C29H23ClN4OS and a molecular weight of 511.05 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

• Compound Name: N-[1-(4-chlorophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
• PubChem CID: 134132557
• Molecular Formula: C29H23ClN4OS
• Molecular Weight: 511.05 g/mol
• Exact Mass: 510.13
• IUPAC Name: N-[1-(4-chlorophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
• SMILES: CC(NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H23ClN4OS/c1-19(20-9-11-21(30)12-10-20)32-29(35)25-7-2-3-8-28(25)36-23-14-15-24-26(33-34-27(24)18-23)16-13-22-6-4-5-17-31-22/h2-19H,1H3,(H,32,35)(H,33,34)/b16-13+
• InChIKey: HNSPLXOWGXVRNG-DTQAZKPQSA-N
• XLogP: 7.42
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.05
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 134132557) is N-[1-(4-chlorophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is CC(NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)c1ccc(Cl)cc1.

What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

The InChIKey is HNSPLXOWGXVRNG-DTQAZKPQSA-N. The full InChI is InChI=1S/C29H23ClN4OS/c1-19(20-9-11-21(30)12-10-20)32-29(35)25-7-2-3-8-28(25)36-23-14-15-24-26(33-34-27(24)18-23)16-13-22-6-4-5-17-31-22/h2-19H,1H3,(H,32,35)(H,33,34)/b16-13+.

What are the key properties of N-[1-(4-chlorophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

N-[1-(4-chlorophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 511.05 g/mol, XLogP of 7.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-chlorophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 134132557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).