8-[2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]ethenylsulfonyl]-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C30H37F3N4O5S — CID 66816492

IUPAC8-[2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]ethenylsulfonyl]-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC1(C)OC[C@H](Cn2ccc3c(C=CS(=O)(=O)N4CCC5(CC4)N=C(C4CCC(C(F)(F)F)CC4)NC5=O)cccc32)O1
InChIInChI=1S/C30H37F3N4O5S/c1-28(2)41-19-23(42-28)18-36-14-10-24-20(4-3-5-25(24)36)11-17-43(39,40)37-15-12-29(13-16-37)27(38)34-26(35-29)21-6-8-22(9-7-21)30(31,32)33/h3-5,10-11,14,17,21-23H,6-9,12-13,15-16,18-19H2,1-2H3,(H,34,35,38)/t21?,22?,23-/m0/s1
InChIKeySRZUKYAOGHWFGS-VNXZQDSDSA-N
MW622.71 g/mol
LogP4.82
Rot. Bonds6

About 8-[2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]ethenylsulfonyl]-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]ethenylsulfonyl]-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66816492) has the molecular formula C30H37F3N4O5S and a molecular weight of 622.71 g/mol. Its IUPAC name is 8-[2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]ethenylsulfonyl]-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]ethenylsulfonyl]-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66816492
Molecular FormulaC30H37F3N4O5S
Molecular Weight622.71 g/mol
Exact Mass622.24
IUPAC Name8-[2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]ethenylsulfonyl]-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC1(C)OC[C@H](Cn2ccc3c(C=CS(=O)(=O)N4CCC5(CC4)N=C(C4CCC(C(F)(F)F)CC4)NC5=O)cccc32)O1
InChIInChI=1S/C30H37F3N4O5S/c1-28(2)41-19-23(42-28)18-36-14-10-24-20(4-3-5-25(24)36)11-17-43(39,40)37-15-12-29(13-16-37)27(38)34-26(35-29)21-6-8-22(9-7-21)30(31,32)33/h3-5,10-11,14,17,21-23H,6-9,12-13,15-16,18-19H2,1-2H3,(H,34,35,38)/t21?,22?,23-/m0/s1
InChIKeySRZUKYAOGHWFGS-VNXZQDSDSA-N
XLogP4.82
TPSA102.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.71
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]ethenylsulfonyl]-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]ethenylsulfonyl]-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]ethenylsulfonyl]-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66816492) is 8-[2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]ethenylsulfonyl]-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]ethenylsulfonyl]-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]ethenylsulfonyl]-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CC1(C)OC[C@H](Cn2ccc3c(C=CS(=O)(=O)N4CCC5(CC4)N=C(C4CCC(C(F)(F)F)CC4)NC5=O)cccc32)O1.
What is the InChIKey of 8-[2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]ethenylsulfonyl]-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is SRZUKYAOGHWFGS-VNXZQDSDSA-N. The full InChI is InChI=1S/C30H37F3N4O5S/c1-28(2)41-19-23(42-28)18-36-14-10-24-20(4-3-5-25(24)36)11-17-43(39,40)37-15-12-29(13-16-37)27(38)34-26(35-29)21-6-8-22(9-7-21)30(31,32)33/h3-5,10-11,14,17,21-23H,6-9,12-13,15-16,18-19H2,1-2H3,(H,34,35,38)/t21?,22?,23-/m0/s1.
What are the key properties of 8-[2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]ethenylsulfonyl]-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]ethenylsulfonyl]-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 622.71 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]ethenylsulfonyl]-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66816492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).