1-[(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-yl]-2-methylsulfonylethanone

C27H21ClFN3O3S — CID 58079865

About 1-[(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-yl]-2-methylsulfonylethanone

1-[(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-yl]-2-methylsulfonylethanone (PubChem CID 58079865) has the molecular formula C27H21ClFN3O3S and a molecular weight of 522.00 g/mol. Its IUPAC name is 1-[(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-yl]-2-methylsulfonylethanone.

Molecular Properties

• Compound Name: 1-[(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-yl]-2-methylsulfonylethanone
• PubChem CID: 58079865
• Molecular Formula: C27H21ClFN3O3S
• Molecular Weight: 522.00 g/mol
• Exact Mass: 521.10
• IUPAC Name: 1-[(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-yl]-2-methylsulfonylethanone
• SMILES: [C-]#[N+]c1ccc(N2N=C3c4ccc(C(=O)CS(C)(=O)=O)cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl
• InChI: InChI=1S/C27H21ClFN3O3S/c1-30-24-12-9-20(14-23(24)28)32-27(16-3-7-19(29)8-4-16)22-11-5-17-13-18(25(33)15-36(2,34)35)6-10-21(17)26(22)31-32/h3-4,6-10,12-14,22,27H,5,11,15H2,2H3/t22-,27-/m0/s1
• InChIKey: UUXXNHRTVRIZAS-CUNXSJBXSA-N
• XLogP: 5.79
• TPSA: 71.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.00
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-yl]-2-methylsulfonylethanone?

The IUPAC name of 1-[(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-yl]-2-methylsulfonylethanone (CID 58079865) is 1-[(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-yl]-2-methylsulfonylethanone.

What is the SMILES notation for 1-[(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-yl]-2-methylsulfonylethanone?

The canonical SMILES for 1-[(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-yl]-2-methylsulfonylethanone is [C-]#[N+]c1ccc(N2N=C3c4ccc(C(=O)CS(C)(=O)=O)cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl.

What is the InChIKey of 1-[(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-yl]-2-methylsulfonylethanone?

The InChIKey is UUXXNHRTVRIZAS-CUNXSJBXSA-N. The full InChI is InChI=1S/C27H21ClFN3O3S/c1-30-24-12-9-20(14-23(24)28)32-27(16-3-7-19(29)8-4-16)22-11-5-17-13-18(25(33)15-36(2,34)35)6-10-21(17)26(22)31-32/h3-4,6-10,12-14,22,27H,5,11,15H2,2H3/t22-,27-/m0/s1.

What are the key properties of 1-[(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-yl]-2-methylsulfonylethanone?

1-[(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-yl]-2-methylsulfonylethanone has a molecular weight of 522.00 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 58079865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).