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

C22H24N4O2S — CID 22489849

IUPAC5-[(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
SMILESC[C@H](Sc1nnc2c(n1)[C@]1(C)CC[C@@H]2C1(C)C)C(=O)c1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C22H24N4O2S/c1-11(18(28)12-5-6-15-13(9-12)10-16(27)23-15)29-20-24-19-17(25-26-20)14-7-8-22(19,4)21(14,2)3/h5-6,9,11,14H,7-8,10H2,1-4H3,(H,23,27)/t11-,14-,22-/m0/s1
InChIKeyKAMLIDQNGIYOFW-PJJWTOGQSA-N
MW408.53 g/mol
LogP3.90
Rot. Bonds4

About 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

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 (PubChem CID 22489849) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID22489849
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name5-[(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
SMILESC[C@H](Sc1nnc2c(n1)[C@]1(C)CC[C@@H]2C1(C)C)C(=O)c1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C22H24N4O2S/c1-11(18(28)12-5-6-15-13(9-12)10-16(27)23-15)29-20-24-19-17(25-26-20)14-7-8-22(19,4)21(14,2)3/h5-6,9,11,14H,7-8,10H2,1-4H3,(H,23,27)/t11-,14-,22-/m0/s1
InChIKeyKAMLIDQNGIYOFW-PJJWTOGQSA-N
XLogP3.90
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](Sc1nnc2c(n1)[C@]1(C)CC[C@@H]2C1(C)C)C(=O)c1ccc2c(c1)CC(=O)N2.
What is the InChIKey of 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?
The InChIKey is KAMLIDQNGIYOFW-PJJWTOGQSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-11(18(28)12-5-6-15-13(9-12)10-16(27)23-15)29-20-24-19-17(25-26-20)14-7-8-22(19,4)21(14,2)3/h5-6,9,11,14H,7-8,10H2,1-4H3,(H,23,27)/t11-,14-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 408.53 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22489849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).