2-[7-hydroxy-7-(hydroxyamino)heptoxy]-N-methyl-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

C29H33N5O4S — CID 59803551

About 2-[7-hydroxy-7-(hydroxyamino)heptoxy]-N-methyl-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

2-[7-hydroxy-7-(hydroxyamino)heptoxy]-N-methyl-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 59803551) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is 2-[7-hydroxy-7-(hydroxyamino)heptoxy]-N-methyl-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

• Compound Name: 2-[7-hydroxy-7-(hydroxyamino)heptoxy]-N-methyl-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
• PubChem CID: 59803551
• Molecular Formula: C29H33N5O4S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.23
• IUPAC Name: 2-[7-hydroxy-7-(hydroxyamino)heptoxy]-N-methyl-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
• SMILES: CNC(=O)c1c(OCCCCCCC(O)NO)cccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
• InChI: InChI=1S/C29H33N5O4S/c1-30-29(36)28-25(38-18-7-3-2-4-12-27(35)34-37)10-8-11-26(28)39-21-14-15-22-23(32-33-24(22)19-21)16-13-20-9-5-6-17-31-20/h5-6,8-11,13-17,19,27,34-35,37H,2-4,7,12,18H2,1H3,(H,30,36)(H,32,33)/b16-13+
• InChIKey: PRTYMONMAQYENO-DTQAZKPQSA-N
• XLogP: 5.27
• TPSA: 132.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-hydroxy-7-(hydroxyamino)heptoxy]-N-methyl-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

The IUPAC name of 2-[7-hydroxy-7-(hydroxyamino)heptoxy]-N-methyl-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 59803551) is 2-[7-hydroxy-7-(hydroxyamino)heptoxy]-N-methyl-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

What is the SMILES notation for 2-[7-hydroxy-7-(hydroxyamino)heptoxy]-N-methyl-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

The canonical SMILES for 2-[7-hydroxy-7-(hydroxyamino)heptoxy]-N-methyl-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is CNC(=O)c1c(OCCCCCCC(O)NO)cccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.

What is the InChIKey of 2-[7-hydroxy-7-(hydroxyamino)heptoxy]-N-methyl-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

The InChIKey is PRTYMONMAQYENO-DTQAZKPQSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-30-29(36)28-25(38-18-7-3-2-4-12-27(35)34-37)10-8-11-26(28)39-21-14-15-22-23(32-33-24(22)19-21)16-13-20-9-5-6-17-31-20/h5-6,8-11,13-17,19,27,34-35,37H,2-4,7,12,18H2,1H3,(H,30,36)(H,32,33)/b16-13+.

What are the key properties of 2-[7-hydroxy-7-(hydroxyamino)heptoxy]-N-methyl-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

2-[7-hydroxy-7-(hydroxyamino)heptoxy]-N-methyl-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 547.68 g/mol, XLogP of 5.27, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-hydroxy-7-(hydroxyamino)heptoxy]-N-methyl-6-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 59803551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).