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

C29H24N4O2S — CID 134142551

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

N-[4-(2-hydroxyethyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 134142551) has the molecular formula C29H24N4O2S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-[4-(2-hydroxyethyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

• Compound Name: N-[4-(2-hydroxyethyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
• PubChem CID: 134142551
• Molecular Formula: C29H24N4O2S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.16
• IUPAC Name: N-[4-(2-hydroxyethyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
• SMILES: O=C(Nc1ccc(CCO)cc1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
• InChI: InChI=1S/C29H24N4O2S/c34-18-16-20-8-10-22(11-9-20)31-29(35)25-6-1-2-7-28(25)36-23-13-14-24-26(32-33-27(24)19-23)15-12-21-5-3-4-17-30-21/h1-15,17,19,34H,16,18H2,(H,31,35)(H,32,33)/b15-12+
• InChIKey: JJWCHPGFMZFFRJ-NTCAYCPXSA-N
• XLogP: 6.07
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-(2-hydroxyethyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 134142551) is N-[4-(2-hydroxyethyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

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

The canonical SMILES for N-[4-(2-hydroxyethyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is O=C(Nc1ccc(CCO)cc1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.

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

The InChIKey is JJWCHPGFMZFFRJ-NTCAYCPXSA-N. The full InChI is InChI=1S/C29H24N4O2S/c34-18-16-20-8-10-22(11-9-20)31-29(35)25-6-1-2-7-28(25)36-23-13-14-24-26(32-33-27(24)19-23)15-12-21-5-3-4-17-30-21/h1-15,17,19,34H,16,18H2,(H,31,35)(H,32,33)/b15-12+.

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

N-[4-(2-hydroxyethyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 492.60 g/mol, XLogP of 6.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-hydroxyethyl)phenyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 134142551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).