5-[2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one

C21H22N4O2S — CID 6492895

IUPAC5-[2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one
SMILESCC12CCC(c3nnc(SCC(=O)c4ccc5c(c4)CC(=O)N5)nc31)C2(C)C
InChIInChI=1S/C21H22N4O2S/c1-20(2)13-6-7-21(20,3)18-17(13)24-25-19(23-18)28-10-15(26)11-4-5-14-12(8-11)9-16(27)22-14/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,22,27)
InChIKeyFXRAXGSEVSJEBQ-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.52
Rot. Bonds4

About 5-[2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one

5-[2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one (PubChem CID 6492895) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-[2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one
PubChem CID6492895
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name5-[2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one
SMILESCC12CCC(c3nnc(SCC(=O)c4ccc5c(c4)CC(=O)N5)nc31)C2(C)C
InChIInChI=1S/C21H22N4O2S/c1-20(2)13-6-7-21(20,3)18-17(13)24-25-19(23-18)28-10-15(26)11-4-5-14-12(8-11)9-16(27)22-14/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,22,27)
InChIKeyFXRAXGSEVSJEBQ-UHFFFAOYSA-N
XLogP3.52
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one with MolForge

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Related Compounds

5-[(2S)-2-[[(1R,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]propanoyl]-1,3-dihydroindol-2-one
CID 22489849
1-(3,4-dimethylphenyl)-2-[[(1R,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone
CID 7477245
1-(2,4-dimethylphenyl)-2-[[(1S,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone
CID 7477292
1-(2,4-dimethylphenyl)-2-[[(1R,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone
CID 22489851
N-[4-[2-[[(1R,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]acetyl]phenyl]propanamide
CID 7477271
1-(2-methyl-1H-indol-3-yl)-2-[[(1S,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone
CID 22489834
1-(5-chloro-2-methoxyphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]ethanone
CID 6486737
N-(3-acetylphenyl)-2-[[(1S,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]acetamide
CID 6403022
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S,8R)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone
CID 51684914
5-[2-(4-methylphenyl)sulfanylacetyl]-1,3-dihydroindol-2-one
CID 137349604
1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[[(1S,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]ethanone
CID 98114868
5-[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one
CID 8023202

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one (CID 6492895) is 5-[2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one is CC12CCC(c3nnc(SCC(=O)c4ccc5c(c4)CC(=O)N5)nc31)C2(C)C.
What is the InChIKey of 5-[2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one?
The InChIKey is FXRAXGSEVSJEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-20(2)13-6-7-21(20,3)18-17(13)24-25-19(23-18)28-10-15(26)11-4-5-14-12(8-11)9-16(27)22-14/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,22,27).
What are the key properties of 5-[2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one?
5-[2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one has a molecular weight of 394.50 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 6492895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).