3-[(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]propanamide

C24H22F7IN2O3S — CID 122680822

About 3-[(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]propanamide

3-[(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]propanamide (PubChem CID 122680822) has the molecular formula C24H22F7IN2O3S and a molecular weight of 678.41 g/mol. Its IUPAC name is 3-[(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]propanamide.

Molecular Properties

• Compound Name: 3-[(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]propanamide
• PubChem CID: 122680822
• Molecular Formula: C24H22F7IN2O3S
• Molecular Weight: 678.41 g/mol
• Exact Mass: 678.03
• IUPAC Name: 3-[(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]propanamide
• SMILES: NC(=O)CCN1CC[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/C24H22F7IN2O3S/c25-22(23(26,27)28,24(29,30)31)15-2-7-18-14(13-15)1-8-19-21(18,10-12-34(19)11-9-20(33)35)38(36,37)17-5-3-16(32)4-6-17/h2-7,13,19H,1,8-12H2,(H2,33,35)/t19-,21-/m1/s1
• InChIKey: IHYMZIVNWSHVRY-TZIWHRDSSA-N
• XLogP: 5.15
• TPSA: 80.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.41
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(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]propanamide?

The IUPAC name of 3-[(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]propanamide (CID 122680822) is 3-[(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]propanamide.

What is the SMILES notation for 3-[(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]propanamide?

The canonical SMILES for 3-[(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]propanamide is NC(=O)CCN1CC[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 3-[(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]propanamide?

The InChIKey is IHYMZIVNWSHVRY-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H22F7IN2O3S/c25-22(23(26,27)28,24(29,30)31)15-2-7-18-14(13-15)1-8-19-21(18,10-12-34(19)11-9-20(33)35)38(36,37)17-5-3-16(32)4-6-17/h2-7,13,19H,1,8-12H2,(H2,33,35)/t19-,21-/m1/s1.

What are the key properties of 3-[(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]propanamide?

3-[(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]propanamide has a molecular weight of 678.41 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(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]propanamide is sourced from PubChem (CID 122680822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).