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

C24H28N4O2S — CID 98114868

IUPAC1-(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
SMILESCOc1ccc2c(c1)c(C(=O)CSc1nnc3c(n1)[C@@]1(C)CC[C@H]3C1(C)C)c(C)n2C
InChIInChI=1S/C24H28N4O2S/c1-13-19(15-11-14(30-6)7-8-17(15)28(13)5)18(29)12-31-22-25-21-20(26-27-22)16-9-10-24(21,4)23(16,2)3/h7-8,11,16H,9-10,12H2,1-6H3/t16-,24-/m1/s1
InChIKeyLHWWAVHDBGOSHI-VOIUYBSRSA-N
MW436.58 g/mol
LogP4.83
Rot. Bonds5

About 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

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 (PubChem CID 98114868) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID98114868
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name1-(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
SMILESCOc1ccc2c(c1)c(C(=O)CSc1nnc3c(n1)[C@@]1(C)CC[C@H]3C1(C)C)c(C)n2C
InChIInChI=1S/C24H28N4O2S/c1-13-19(15-11-14(30-6)7-8-17(15)28(13)5)18(29)12-31-22-25-21-20(26-27-22)16-9-10-24(21,4)23(16,2)3/h7-8,11,16H,9-10,12H2,1-6H3/t16-,24-/m1/s1
InChIKeyLHWWAVHDBGOSHI-VOIUYBSRSA-N
XLogP4.83
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)c(C(=O)CSc1nnc3c(n1)[C@@]1(C)CC[C@H]3C1(C)C)c(C)n2C.
What is the InChIKey of 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?
The InChIKey is LHWWAVHDBGOSHI-VOIUYBSRSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-13-19(15-11-14(30-6)7-8-17(15)28(13)5)18(29)12-31-22-25-21-20(26-27-22)16-9-10-24(21,4)23(16,2)3/h7-8,11,16H,9-10,12H2,1-6H3/t16-,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 436.58 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98114868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).