N-hydroxy-7-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]heptanamide

C27H29N5O2S — CID 91270234

About N-hydroxy-7-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]heptanamide

N-hydroxy-7-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]heptanamide (PubChem CID 91270234) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-hydroxy-7-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]heptanamide.

Molecular Properties

• Compound Name: N-hydroxy-7-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]heptanamide
• PubChem CID: 91270234
• Molecular Formula: C27H29N5O2S
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.20
• IUPAC Name: N-hydroxy-7-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]heptanamide
• SMILES: O=C(CCCCCCNc1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1)NO
• InChI: InChI=1S/C27H29N5O2S/c33-27(32-34)12-3-1-2-7-18-29-24-10-4-5-11-26(24)35-21-14-15-22-23(30-31-25(22)19-21)16-13-20-9-6-8-17-28-20/h4-6,8-11,13-17,19,29,34H,1-3,7,12,18H2,(H,30,31)(H,32,33)
• InChIKey: CVZVTOMRSHJUMG-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-7-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]heptanamide?

The IUPAC name of N-hydroxy-7-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]heptanamide (CID 91270234) is N-hydroxy-7-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]heptanamide.

What is the SMILES notation for N-hydroxy-7-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]heptanamide?

The canonical SMILES for N-hydroxy-7-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]heptanamide is O=C(CCCCCCNc1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1)NO.

What is the InChIKey of N-hydroxy-7-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]heptanamide?

The InChIKey is CVZVTOMRSHJUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c33-27(32-34)12-3-1-2-7-18-29-24-10-4-5-11-26(24)35-21-14-15-22-23(30-31-25(22)19-21)16-13-20-9-6-8-17-28-20/h4-6,8-11,13-17,19,29,34H,1-3,7,12,18H2,(H,30,31)(H,32,33).

What are the key properties of N-hydroxy-7-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]heptanamide?

N-hydroxy-7-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]heptanamide has a molecular weight of 487.63 g/mol, XLogP of 6.15, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-7-[2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]anilino]heptanamide is sourced from PubChem (CID 91270234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).