5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;5-(2,2-dimethylpropyl)-1H-indene;4-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole
C92H121N5O2S — CID 157418782
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;5-(2,2-dimethylpropyl)-1H-indene;4-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole
SMILESCC(C)(C)Cc1ccc2c(c1)C=CC2.CC(C)(C)Cc1ccc2c(c1)OCO2.CC(C)(C)Cc1ccc2cc[nH]c2c1.CC(C)(C)Cc1cccc2[nH]ccc12.CC(C)(C)Cc1cccc2ccsc12.Cn1c(CC(C)(C)C)nc2ccccc21.Cn1ccc2c(CC(C)(C)C)cccc21
InChIInChI=1S/C14H19N.C14H18.C13H18N2.2C13H17N.C13H16S.C12H16O2/c1-14(2,3)10-11-6-5-7-13-12(11)8-9-15(13)4;1-14(2,3)10-11-7-8-12-5-4-6-13(12)9-11;1-13(2,3)9-12-14-10-7-5-6-8-11(10)15(12)4;1-13(2,3)9-10-4-5-11-6-7-14-12(11)8-10;1-13(2,3)9-10-5-4-6-12-11(10)7-8-14-12;1-13(2,3)9-11-6-4-5-10-7-8-14-12(10)11;1-12(2,3)7-9-4-5-10-11(6-9)14-8-13-10/h5-9H,10H2,1-4H3;4,6-9H,5,10H2,1-3H3;5-8H,9H2,1-4H3;2*4-8,14H,9H2,1-3H3;4-8H,9H2,1-3H3;4-6H,7-8H2,1-3H3
InChIKeyBPDWOCZSNZDWSS-UHFFFAOYSA-N
MW1361.08 g/mol
LogP25.78
Rot. Bonds7
About 5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;5-(2,2-dimethylpropyl)-1H-indene;4-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole
5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;5-(2,2-dimethylpropyl)-1H-indene;4-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole (PubChem CID 157418782) has the molecular formula C92H121N5O2S and a molecular weight of 1361.08 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;5-(2,2-dimethylpropyl)-1H-indene;4-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole.
Molecular Properties
| Compound Name | 5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;5-(2,2-dimethylpropyl)-1H-indene;4-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole |
|---|---|
| PubChem CID | 157418782 |
| Molecular Formula | C92H121N5O2S |
| Molecular Weight | 1361.08 g/mol |
| Exact Mass | 1359.92 |
| IUPAC Name | 5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;5-(2,2-dimethylpropyl)-1H-indene;4-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole |
| SMILES | CC(C)(C)Cc1ccc2c(c1)C=CC2.CC(C)(C)Cc1ccc2c(c1)OCO2.CC(C)(C)Cc1ccc2cc[nH]c2c1.CC(C)(C)Cc1cccc2[nH]ccc12.CC(C)(C)Cc1cccc2ccsc12.Cn1c(CC(C)(C)C)nc2ccccc21.Cn1ccc2c(CC(C)(C)C)cccc21 |
| InChI | InChI=1S/C14H19N.C14H18.C13H18N2.2C13H17N.C13H16S.C12H16O2/c1-14(2,3)10-11-6-5-7-13-12(11)8-9-15(13)4;1-14(2,3)10-11-7-8-12-5-4-6-13(12)9-11;1-13(2,3)9-12-14-10-7-5-6-8-11(10)15(12)4;1-13(2,3)9-10-4-5-11-6-7-14-12(11)8-10;1-13(2,3)9-10-5-4-6-12-11(10)7-8-14-12;1-13(2,3)9-11-6-4-5-10-7-8-14-12(10)11;1-12(2,3)7-9-4-5-10-11(6-9)14-8-13-10/h5-9H,10H2,1-4H3;4,6-9H,5,10H2,1-3H3;5-8H,9H2,1-4H3;2*4-8,14H,9H2,1-3H3;4-8H,9H2,1-3H3;4-6H,7-8H2,1-3H3 |
| InChIKey | BPDWOCZSNZDWSS-UHFFFAOYSA-N |
| XLogP | 25.78 |
| TPSA | 72.79 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 100 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1361.08 |
| LogP ≤ 5 | 25.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Frequently Asked Questions
What is the IUPAC name of 5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;5-(2,2-dimethylpropyl)-1H-indene;4-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole?
The IUPAC name of 5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;5-(2,2-dimethylpropyl)-1H-indene;4-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole (CID 157418782) is 5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;5-(2,2-dimethylpropyl)-1H-indene;4-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;5-(2,2-dimethylpropyl)-1H-indene;4-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole?
The canonical SMILES for 5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;5-(2,2-dimethylpropyl)-1H-indene;4-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole is CC(C)(C)Cc1ccc2c(c1)C=CC2.CC(C)(C)Cc1ccc2c(c1)OCO2.CC(C)(C)Cc1ccc2cc[nH]c2c1.CC(C)(C)Cc1cccc2[nH]ccc12.CC(C)(C)Cc1cccc2ccsc12.Cn1c(CC(C)(C)C)nc2ccccc21.Cn1ccc2c(CC(C)(C)C)cccc21.
What is the InChIKey of 5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;5-(2,2-dimethylpropyl)-1H-indene;4-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole?
The InChIKey is BPDWOCZSNZDWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N.C14H18.C13H18N2.2C13H17N.C13H16S.C12H16O2/c1-14(2,3)10-11-6-5-7-13-12(11)8-9-15(13)4;1-14(2,3)10-11-7-8-12-5-4-6-13(12)9-11;1-13(2,3)9-12-14-10-7-5-6-8-11(10)15(12)4;1-13(2,3)9-10-4-5-11-6-7-14-12(11)8-10;1-13(2,3)9-10-5-4-6-12-11(10)7-8-14-12;1-13(2,3)9-11-6-4-5-10-7-8-14-12(10)11;1-12(2,3)7-9-4-5-10-11(6-9)14-8-13-10/h5-9H,10H2,1-4H3;4,6-9H,5,10H2,1-3H3;5-8H,9H2,1-4H3;2*4-8,14H,9H2,1-3H3;4-8H,9H2,1-3H3;4-6H,7-8H2,1-3H3.
What are the key properties of 5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;5-(2,2-dimethylpropyl)-1H-indene;4-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole?
5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;5-(2,2-dimethylpropyl)-1H-indene;4-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole has a molecular weight of 1361.08 g/mol, XLogP of 25.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;5-(2,2-dimethylpropyl)-1H-indene;4-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole is sourced from PubChem (CID 157418782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157418782 — identifiers, structure, computed properties (public domain)
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