2-[2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-phenyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxyacetamide

C28H31N3O3 — CID 52932845

About 2-[2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-phenyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxyacetamide

2-[2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-phenyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxyacetamide (PubChem CID 52932845) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-phenyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-phenyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxyacetamide
• PubChem CID: 52932845
• Molecular Formula: C28H31N3O3
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.24
• IUPAC Name: 2-[2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-phenyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxyacetamide
• SMILES: CC[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@]2(O)CCc1ccccc1C(O)C(N)=O
• InChI: InChI=1S/C28H31N3O3/c1-2-27-17-20-18-30-31(22-9-4-3-5-10-22)24(20)16-21(27)13-15-28(27,34)14-12-19-8-6-7-11-23(19)25(32)26(29)33/h3-11,16,18,25,32,34H,2,12-15,17H2,1H3,(H2,29,33)/t25?,27-,28-/m0/s1
• InChIKey: KHUDJZXHPWYBTB-UXXOXOCRSA-N
• XLogP: 3.88
• TPSA: 101.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-phenyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxyacetamide?

The IUPAC name of 2-[2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-phenyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxyacetamide (CID 52932845) is 2-[2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-phenyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxyacetamide.

What is the SMILES notation for 2-[2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-phenyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxyacetamide?

The canonical SMILES for 2-[2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-phenyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxyacetamide is CC[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@]2(O)CCc1ccccc1C(O)C(N)=O.

What is the InChIKey of 2-[2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-phenyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxyacetamide?

The InChIKey is KHUDJZXHPWYBTB-UXXOXOCRSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-2-27-17-20-18-30-31(22-9-4-3-5-10-22)24(20)16-21(27)13-15-28(27,34)14-12-19-8-6-7-11-23(19)25(32)26(29)33/h3-11,16,18,25,32,34H,2,12-15,17H2,1H3,(H2,29,33)/t25?,27-,28-/m0/s1.

What are the key properties of 2-[2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-phenyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxyacetamide?

2-[2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-phenyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxyacetamide has a molecular weight of 457.57 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-phenyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxyacetamide is sourced from PubChem (CID 52932845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).