[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-pyridin-2-ylsulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methanone

C31H31F7N2O4S — CID 122680732

About [7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-pyridin-2-ylsulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methanone

[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-pyridin-2-ylsulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methanone (PubChem CID 122680732) has the molecular formula C31H31F7N2O4S and a molecular weight of 660.65 g/mol. Its IUPAC name is [7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-pyridin-2-ylsulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methanone.

Molecular Properties

• Compound Name: [7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-pyridin-2-ylsulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methanone
• PubChem CID: 122680732
• Molecular Formula: C31H31F7N2O4S
• Molecular Weight: 660.65 g/mol
• Exact Mass: 660.19
• IUPAC Name: [7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-pyridin-2-ylsulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methanone
• SMILES: C=C(O)C12CCC(C(=O)N3CCC4(S(=O)(=O)c5ccccn5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)cc5CCC34)(CC1)CC2
• InChI: InChI=1S/C31H31F7N2O4S/c1-19(41)26-9-12-27(13-10-26,14-11-26)25(42)40-17-15-28(45(43,44)24-4-2-3-16-39-24)22-7-6-21(18-20(22)5-8-23(28)40)29(32,30(33,34)35)31(36,37)38/h2-4,6-7,16,18,23,41H,1,5,8-15,17H2
• InChIKey: WMLCKFNDYKJOBL-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 87.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.65
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-pyridin-2-ylsulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methanone?

The IUPAC name of [7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-pyridin-2-ylsulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methanone (CID 122680732) is [7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-pyridin-2-ylsulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methanone.

What is the SMILES notation for [7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-pyridin-2-ylsulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methanone?

The canonical SMILES for [7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-pyridin-2-ylsulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methanone is C=C(O)C12CCC(C(=O)N3CCC4(S(=O)(=O)c5ccccn5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)cc5CCC34)(CC1)CC2.

What is the InChIKey of [7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-pyridin-2-ylsulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methanone?

The InChIKey is WMLCKFNDYKJOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F7N2O4S/c1-19(41)26-9-12-27(13-10-26,14-11-26)25(42)40-17-15-28(45(43,44)24-4-2-3-16-39-24)22-7-6-21(18-20(22)5-8-23(28)40)29(32,30(33,34)35)31(36,37)38/h2-4,6-7,16,18,23,41H,1,5,8-15,17H2.

What are the key properties of [7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-pyridin-2-ylsulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methanone?

[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-pyridin-2-ylsulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methanone has a molecular weight of 660.65 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-pyridin-2-ylsulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methanone is sourced from PubChem (CID 122680732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).