tert-butyl (3aR,9bR)-7-bromo-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate

C23H25BrFNO4S — CID 122669053

About tert-butyl (3aR,9bR)-7-bromo-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate

tert-butyl (3aR,9bR)-7-bromo-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate (PubChem CID 122669053) has the molecular formula C23H25BrFNO4S and a molecular weight of 510.43 g/mol. Its IUPAC name is tert-butyl (3aR,9bR)-7-bromo-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3aR,9bR)-7-bromo-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
• PubChem CID: 122669053
• Molecular Formula: C23H25BrFNO4S
• Molecular Weight: 510.43 g/mol
• Exact Mass: 509.07
• IUPAC Name: tert-butyl (3aR,9bR)-7-bromo-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(Br)cc3CC[C@@H]12
• InChI: InChI=1S/C23H25BrFNO4S/c1-22(2,3)30-21(27)26-13-12-23(31(28,29)18-8-6-17(25)7-9-18)19-10-5-16(24)14-15(19)4-11-20(23)26/h5-10,14,20H,4,11-13H2,1-3H3/t20-,23-/m1/s1
• InChIKey: RISRWFZSVOVAPR-NFBKMPQASA-N
• XLogP: 5.21
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.43
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,9bR)-7-bromo-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?

The IUPAC name of tert-butyl (3aR,9bR)-7-bromo-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate (CID 122669053) is tert-butyl (3aR,9bR)-7-bromo-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate.

What is the SMILES notation for tert-butyl (3aR,9bR)-7-bromo-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?

The canonical SMILES for tert-butyl (3aR,9bR)-7-bromo-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate is CC(C)(C)OC(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(Br)cc3CC[C@@H]12.

What is the InChIKey of tert-butyl (3aR,9bR)-7-bromo-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?

The InChIKey is RISRWFZSVOVAPR-NFBKMPQASA-N. The full InChI is InChI=1S/C23H25BrFNO4S/c1-22(2,3)30-21(27)26-13-12-23(31(28,29)18-8-6-17(25)7-9-18)19-10-5-16(24)14-15(19)4-11-20(23)26/h5-10,14,20H,4,11-13H2,1-3H3/t20-,23-/m1/s1.

What are the key properties of tert-butyl (3aR,9bR)-7-bromo-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?

tert-butyl (3aR,9bR)-7-bromo-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate has a molecular weight of 510.43 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3aR,9bR)-7-bromo-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate is sourced from PubChem (CID 122669053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).