[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methanone

C29H27F7INO3S — CID 122680857

About [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methanone

[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methanone (PubChem CID 122680857) has the molecular formula C29H27F7INO3S and a molecular weight of 729.50 g/mol. Its IUPAC name is [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methanone.

Molecular Properties

• Compound Name: [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methanone
• PubChem CID: 122680857
• Molecular Formula: C29H27F7INO3S
• Molecular Weight: 729.50 g/mol
• Exact Mass: 729.06
• IUPAC Name: [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methanone
• SMILES: O=C(C1[C@H]2CCCC[C@@H]12)N1CC[C@@]2(S(=O)(=O)c3ccc(I)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
• InChI: InChI=1S/C29H27F7INO3S/c30-27(28(31,32)33,29(34,35)36)17-6-11-22-16(15-17)5-12-23-26(22,42(40,41)19-9-7-18(37)8-10-19)13-14-38(23)25(39)24-20-3-1-2-4-21(20)24/h6-11,15,20-21,23-24H,1-5,12-14H2/t20-,21+,23-,24?,26-/m1/s1
• InChIKey: MZZSTHRTEYFSRV-IVJFXMQNSA-N
• XLogP: 7.23
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.50
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methanone?

The IUPAC name of [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methanone (CID 122680857) is [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methanone.

What is the SMILES notation for [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methanone?

The canonical SMILES for [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methanone is O=C(C1[C@H]2CCCC[C@@H]12)N1CC[C@@]2(S(=O)(=O)c3ccc(I)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.

What is the InChIKey of [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methanone?

The InChIKey is MZZSTHRTEYFSRV-IVJFXMQNSA-N. The full InChI is InChI=1S/C29H27F7INO3S/c30-27(28(31,32)33,29(34,35)36)17-6-11-22-16(15-17)5-12-23-26(22,42(40,41)19-9-7-18(37)8-10-19)13-14-38(23)25(39)24-20-3-1-2-4-21(20)24/h6-11,15,20-21,23-24H,1-5,12-14H2/t20-,21+,23-,24?,26-/m1/s1.

What are the key properties of [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methanone?

[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methanone has a molecular weight of 729.50 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methanone is sourced from PubChem (CID 122680857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).