cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1H-pyrazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone

C31H30F7N3O3S — CID 166668987

IUPACcyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1H-pyrazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone
SMILESO=C(C1CCCCC1)N1CCC2(S(=O)(=O)c3ccc(-c4cn[nH]c4)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC12
InChIInChI=1S/C31H30F7N3O3S/c32-29(30(33,34)35,31(36,37)38)23-9-12-25-21(16-23)8-13-26-28(25,14-15-41(26)27(42)20-4-2-1-3-5-20)45(43,44)24-10-6-19(7-11-24)22-17-39-40-18-22/h6-7,9-12,16-18,20,26H,1-5,8,13-15H2,(H,39,40)
InChIKeyODBXWFYAAOEANV-UHFFFAOYSA-N
MW657.65 g/mol
LogP7.16
Rot. Bonds5

About cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1H-pyrazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone

cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1H-pyrazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone (PubChem CID 166668987) has the molecular formula C31H30F7N3O3S and a molecular weight of 657.65 g/mol. Its IUPAC name is cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1H-pyrazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1H-pyrazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone
PubChem CID166668987
Molecular FormulaC31H30F7N3O3S
Molecular Weight657.65 g/mol
Exact Mass657.19
IUPAC Namecyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1H-pyrazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone
SMILESO=C(C1CCCCC1)N1CCC2(S(=O)(=O)c3ccc(-c4cn[nH]c4)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC12
InChIInChI=1S/C31H30F7N3O3S/c32-29(30(33,34)35,31(36,37)38)23-9-12-25-21(16-23)8-13-26-28(25,14-15-41(26)27(42)20-4-2-1-3-5-20)45(43,44)24-10-6-19(7-11-24)22-17-39-40-18-22/h6-7,9-12,16-18,20,26H,1-5,8,13-15H2,(H,39,40)
InChIKeyODBXWFYAAOEANV-UHFFFAOYSA-N
XLogP7.16
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.65
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1H-pyrazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1H-pyrazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone?
The IUPAC name of cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1H-pyrazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone (CID 166668987) is cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1H-pyrazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone.
What is the SMILES notation for cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1H-pyrazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone?
The canonical SMILES for cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1H-pyrazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone is O=C(C1CCCCC1)N1CCC2(S(=O)(=O)c3ccc(-c4cn[nH]c4)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC12.
What is the InChIKey of cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1H-pyrazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone?
The InChIKey is ODBXWFYAAOEANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F7N3O3S/c32-29(30(33,34)35,31(36,37)38)23-9-12-25-21(16-23)8-13-26-28(25,14-15-41(26)27(42)20-4-2-1-3-5-20)45(43,44)24-10-6-19(7-11-24)22-17-39-40-18-22/h6-7,9-12,16-18,20,26H,1-5,8,13-15H2,(H,39,40).
What are the key properties of cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1H-pyrazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone?
cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1H-pyrazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone has a molecular weight of 657.65 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1H-pyrazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone is sourced from PubChem (CID 166668987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).