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

C22H24N4OS — CID 22489834

IUPAC1-(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
SMILESCc1[nH]c2ccccc2c1C(=O)CSc1nnc2c(n1)[C@@]1(C)CC[C@H]2C1(C)C
InChIInChI=1S/C22H24N4OS/c1-12-17(13-7-5-6-8-15(13)23-12)16(27)11-28-20-24-19-18(25-26-20)14-9-10-22(19,4)21(14,2)3/h5-8,14,23H,9-11H2,1-4H3/t14-,22-/m1/s1
InChIKeySBFDSAWXXZJANB-JLCFBVMHSA-N
MW392.53 g/mol
LogP4.81
Rot. Bonds4

About 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

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 (PubChem CID 22489834) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID22489834
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name1-(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
SMILESCc1[nH]c2ccccc2c1C(=O)CSc1nnc2c(n1)[C@@]1(C)CC[C@H]2C1(C)C
InChIInChI=1S/C22H24N4OS/c1-12-17(13-7-5-6-8-15(13)23-12)16(27)11-28-20-24-19-18(25-26-20)14-9-10-22(19,4)21(14,2)3/h5-8,14,23H,9-11H2,1-4H3/t14-,22-/m1/s1
InChIKeySBFDSAWXXZJANB-JLCFBVMHSA-N
XLogP4.81
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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-[(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
N-(2-methoxyphenyl)-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]acetamide
CID 23304999
N-(2,4-dimethylphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide
CID 6411151
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-(2,5-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]acetamide
CID 6403124
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-(2-methyl-1H-indol-3-yl)-2-quinolin-2-ylsulfanylethanone
CID 1252760
1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7257630

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]c2ccccc2c1C(=O)CSc1nnc2c(n1)[C@@]1(C)CC[C@H]2C1(C)C.
What is the InChIKey of 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?
The InChIKey is SBFDSAWXXZJANB-JLCFBVMHSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-12-17(13-7-5-6-8-15(13)23-12)16(27)11-28-20-24-19-18(25-26-20)14-9-10-22(19,4)21(14,2)3/h5-8,14,23H,9-11H2,1-4H3/t14-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 392.53 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22489834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).