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

C33H30N4OS — CID 134151837

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

N-(4-cyclohexylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 134151837) has the molecular formula C33H30N4OS and a molecular weight of 530.70 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

• Compound Name: N-(4-cyclohexylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
• PubChem CID: 134151837
• Molecular Formula: C33H30N4OS
• Molecular Weight: 530.70 g/mol
• Exact Mass: 530.21
• IUPAC Name: N-(4-cyclohexylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
• SMILES: O=C(Nc1ccc(C2CCCCC2)cc1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
• InChI: InChI=1S/C33H30N4OS/c38-33(35-26-15-13-24(14-16-26)23-8-2-1-3-9-23)29-11-4-5-12-32(29)39-27-18-19-28-30(36-37-31(28)22-27)20-17-25-10-6-7-21-34-25/h4-7,10-23H,1-3,8-9H2,(H,35,38)(H,36,37)/b20-17+
• InChIKey: XXUIAPOQWCOQRT-LVZFUZTISA-N
• XLogP: 8.58
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.70
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(4-cyclohexylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 134151837) is N-(4-cyclohexylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

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

The canonical SMILES for N-(4-cyclohexylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is O=C(Nc1ccc(C2CCCCC2)cc1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.

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

The InChIKey is XXUIAPOQWCOQRT-LVZFUZTISA-N. The full InChI is InChI=1S/C33H30N4OS/c38-33(35-26-15-13-24(14-16-26)23-8-2-1-3-9-23)29-11-4-5-12-32(29)39-27-18-19-28-30(36-37-31(28)22-27)20-17-25-10-6-7-21-34-25/h4-7,10-23H,1-3,8-9H2,(H,35,38)(H,36,37)/b20-17+.

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

N-(4-cyclohexylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 530.70 g/mol, XLogP of 8.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyclohexylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 134151837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).