2-cycloheptyl-8-[2-[1-[(2S)-2,3-dihydroxypropyl]indol-4-yl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C27H36N4O5S — CID 66817604

IUPAC2-cycloheptyl-8-[2-[1-[(2S)-2,3-dihydroxypropyl]indol-4-yl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESO=C1NC(C2CCCCCC2)=NC12CCN(S(=O)(=O)C=Cc1cccc3c1ccn3C[C@H](O)CO)CC2
InChIInChI=1S/C27H36N4O5S/c32-19-22(33)18-30-14-10-23-20(8-5-9-24(23)30)11-17-37(35,36)31-15-12-27(13-16-31)26(34)28-25(29-27)21-6-3-1-2-4-7-21/h5,8-11,14,17,21-22,32-33H,1-4,6-7,12-13,15-16,18-19H2,(H,28,29,34)/t22-/m0/s1
InChIKeyXCOALKKTCBYAQD-QFIPXVFZSA-N
MW528.68 g/mol
LogP2.63
Rot. Bonds7

About 2-cycloheptyl-8-[2-[1-[(2S)-2,3-dihydroxypropyl]indol-4-yl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-cycloheptyl-8-[2-[1-[(2S)-2,3-dihydroxypropyl]indol-4-yl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66817604) has the molecular formula C27H36N4O5S and a molecular weight of 528.68 g/mol. Its IUPAC name is 2-cycloheptyl-8-[2-[1-[(2S)-2,3-dihydroxypropyl]indol-4-yl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-cycloheptyl-8-[2-[1-[(2S)-2,3-dihydroxypropyl]indol-4-yl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66817604
Molecular FormulaC27H36N4O5S
Molecular Weight528.68 g/mol
Exact Mass528.24
IUPAC Name2-cycloheptyl-8-[2-[1-[(2S)-2,3-dihydroxypropyl]indol-4-yl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESO=C1NC(C2CCCCCC2)=NC12CCN(S(=O)(=O)C=Cc1cccc3c1ccn3C[C@H](O)CO)CC2
InChIInChI=1S/C27H36N4O5S/c32-19-22(33)18-30-14-10-23-20(8-5-9-24(23)30)11-17-37(35,36)31-15-12-27(13-16-31)26(34)28-25(29-27)21-6-3-1-2-4-7-21/h5,8-11,14,17,21-22,32-33H,1-4,6-7,12-13,15-16,18-19H2,(H,28,29,34)/t22-/m0/s1
InChIKeyXCOALKKTCBYAQD-QFIPXVFZSA-N
XLogP2.63
TPSA124.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-cycloheptyl-8-[2-[1-[(2S)-2,3-dihydroxypropyl]indol-4-yl]ethenylsulfonyl]-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 2-cycloheptyl-8-[2-[1-[(2S)-2,3-dihydroxypropyl]indol-4-yl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-cycloheptyl-8-[2-[1-[(2S)-2,3-dihydroxypropyl]indol-4-yl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66817604) is 2-cycloheptyl-8-[2-[1-[(2S)-2,3-dihydroxypropyl]indol-4-yl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-cycloheptyl-8-[2-[1-[(2S)-2,3-dihydroxypropyl]indol-4-yl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-cycloheptyl-8-[2-[1-[(2S)-2,3-dihydroxypropyl]indol-4-yl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is O=C1NC(C2CCCCCC2)=NC12CCN(S(=O)(=O)C=Cc1cccc3c1ccn3C[C@H](O)CO)CC2.
What is the InChIKey of 2-cycloheptyl-8-[2-[1-[(2S)-2,3-dihydroxypropyl]indol-4-yl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is XCOALKKTCBYAQD-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H36N4O5S/c32-19-22(33)18-30-14-10-23-20(8-5-9-24(23)30)11-17-37(35,36)31-15-12-27(13-16-31)26(34)28-25(29-27)21-6-3-1-2-4-7-21/h5,8-11,14,17,21-22,32-33H,1-4,6-7,12-13,15-16,18-19H2,(H,28,29,34)/t22-/m0/s1.
What are the key properties of 2-cycloheptyl-8-[2-[1-[(2S)-2,3-dihydroxypropyl]indol-4-yl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-cycloheptyl-8-[2-[1-[(2S)-2,3-dihydroxypropyl]indol-4-yl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 528.68 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-8-[2-[1-[(2S)-2,3-dihydroxypropyl]indol-4-yl]ethenylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66817604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).