tert-butyl (3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methyl]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate

C30H30ClF2NO4S — CID 155307853

About tert-butyl (3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methyl]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate

tert-butyl (3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methyl]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate (PubChem CID 155307853) has the molecular formula C30H30ClF2NO4S and a molecular weight of 574.09 g/mol. Its IUPAC name is tert-butyl (3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methyl]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methyl]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
• PubChem CID: 155307853
• Molecular Formula: C30H30ClF2NO4S
• Molecular Weight: 574.09 g/mol
• Exact Mass: 573.16
• IUPAC Name: tert-butyl (3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methyl]-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(Cc4c(F)cccc4Cl)cc3CC[C@@H]12
• InChI: InChI=1S/C30H30ClF2NO4S/c1-29(2,3)38-28(35)34-16-15-30(39(36,37)22-11-9-21(32)10-12-22)24-13-7-19(17-20(24)8-14-27(30)34)18-23-25(31)5-4-6-26(23)33/h4-7,9-13,17,27H,8,14-16,18H2,1-3H3/t27-,30-/m1/s1
• InChIKey: QTQZSIVKOYPZQB-POURPWNDSA-N
• XLogP: 6.83
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.09
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methyl]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?

The IUPAC name of tert-butyl (3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methyl]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate (CID 155307853) is tert-butyl (3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methyl]-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-[(2-chloro-6-fluorophenyl)methyl]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?

The canonical SMILES for tert-butyl (3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methyl]-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(Cc4c(F)cccc4Cl)cc3CC[C@@H]12.

What is the InChIKey of tert-butyl (3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methyl]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?

The InChIKey is QTQZSIVKOYPZQB-POURPWNDSA-N. The full InChI is InChI=1S/C30H30ClF2NO4S/c1-29(2,3)38-28(35)34-16-15-30(39(36,37)22-11-9-21(32)10-12-22)24-13-7-19(17-20(24)8-14-27(30)34)18-23-25(31)5-4-6-26(23)33/h4-7,9-13,17,27H,8,14-16,18H2,1-3H3/t27-,30-/m1/s1.

What are the key properties of tert-butyl (3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methyl]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?

tert-butyl (3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methyl]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate has a molecular weight of 574.09 g/mol, XLogP of 6.83, 4 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-[(2-chloro-6-fluorophenyl)methyl]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate is sourced from PubChem (CID 155307853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).