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

C30H40N4O5S — CID 123852822

IUPAC2-cyclohexyl-8-[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]prop-2-enylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC1(C)OC[C@H](Cn2ccc3c(C=CCS(=O)(=O)N4CCC5(CC4)N=C(C4CCCCC4)NC5=O)cccc32)O1
InChIInChI=1S/C30H40N4O5S/c1-29(2)38-21-24(39-29)20-33-16-13-25-22(10-6-12-26(25)33)11-7-19-40(36,37)34-17-14-30(15-18-34)28(35)31-27(32-30)23-8-4-3-5-9-23/h6-7,10-13,16,23-24H,3-5,8-9,14-15,17-21H2,1-2H3,(H,31,32,35)/t24-/m0/s1
InChIKeyATMUJULGFDONBV-DEOSSOPVSA-N
MW568.74 g/mol
LogP4.08
Rot. Bonds7

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

2-cyclohexyl-8-[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]prop-2-enylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 123852822) has the molecular formula C30H40N4O5S and a molecular weight of 568.74 g/mol. Its IUPAC name is 2-cyclohexyl-8-[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]prop-2-enylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-cyclohexyl-8-[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]prop-2-enylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID123852822
Molecular FormulaC30H40N4O5S
Molecular Weight568.74 g/mol
Exact Mass568.27
IUPAC Name2-cyclohexyl-8-[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]prop-2-enylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC1(C)OC[C@H](Cn2ccc3c(C=CCS(=O)(=O)N4CCC5(CC4)N=C(C4CCCCC4)NC5=O)cccc32)O1
InChIInChI=1S/C30H40N4O5S/c1-29(2)38-21-24(39-29)20-33-16-13-25-22(10-6-12-26(25)33)11-7-19-40(36,37)34-17-14-30(15-18-34)28(35)31-27(32-30)23-8-4-3-5-9-23/h6-7,10-13,16,23-24H,3-5,8-9,14-15,17-21H2,1-2H3,(H,31,32,35)/t24-/m0/s1
InChIKeyATMUJULGFDONBV-DEOSSOPVSA-N
XLogP4.08
TPSA102.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.74
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-8-[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]prop-2-enylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-cyclohexyl-8-[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]prop-2-enylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 123852822) is 2-cyclohexyl-8-[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]prop-2-enylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-cyclohexyl-8-[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]prop-2-enylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-cyclohexyl-8-[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]prop-2-enylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CC1(C)OC[C@H](Cn2ccc3c(C=CCS(=O)(=O)N4CCC5(CC4)N=C(C4CCCCC4)NC5=O)cccc32)O1.
What is the InChIKey of 2-cyclohexyl-8-[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]prop-2-enylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is ATMUJULGFDONBV-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H40N4O5S/c1-29(2)38-21-24(39-29)20-33-16-13-25-22(10-6-12-26(25)33)11-7-19-40(36,37)34-17-14-30(15-18-34)28(35)31-27(32-30)23-8-4-3-5-9-23/h6-7,10-13,16,23-24H,3-5,8-9,14-15,17-21H2,1-2H3,(H,31,32,35)/t24-/m0/s1.
What are the key properties of 2-cyclohexyl-8-[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]prop-2-enylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-cyclohexyl-8-[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]prop-2-enylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 568.74 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-8-[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-4-yl]prop-2-enylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 123852822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).