1,3-benzodioxole;2,3-dimethyl-1H-indene;ethane;2-methyl-1H-benzimidazole;3-methyl-1-benzothiophene;1-methylbenzotriazole;1-methyl-2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1H-indene;2-methylidene-3H-1,3-benzoxazole;3-methyl-1H-indene;bis(1-methylindole);1-methylindolizine
C111H121N9O3S — CID 159810507
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1,3-benzodioxole;2,3-dimethyl-1H-indene;ethane;2-methyl-1H-benzimidazole;3-methyl-1-benzothiophene;1-methylbenzotriazole;1-methyl-2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1H-indene;2-methylidene-3H-1,3-benzoxazole;3-methyl-1H-indene;bis(1-methylindole);1-methylindolizine
SMILESC=C1Nc2ccccc2O1.CC.CC.CC1=C(C)c2ccccc2C1.CC1=CCc2ccccc21.CC1CCc2ccccc21.Cc1ccc2c(c1)CCC2.Cc1ccn2ccccc12.Cc1csc2ccccc12.Cc1nc2ccccc2[nH]1.Cn1ccc2ccccc21.Cn1ccc2ccccc21.Cn1nnc2ccccc21.c1ccc2c(c1)OCO2
InChIInChI=1S/C11H12.2C10H12.C10H10.3C9H9N.C9H8S.C8H8N2.C8H7NO.C7H7N3.C7H6O2.2C2H6/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-8-5-6-9-3-2-4-10(9)7-8;2*1-8-6-7-9-4-2-3-5-10(8)9;1-8-5-7-10-6-3-2-4-9(8)10;2*1-10-7-6-8-4-2-3-5-9(8)10;1-7-6-10-9-5-3-2-4-8(7)9;2*1-6-9-7-4-2-3-5-8(7)10-6;1-10-7-5-3-2-4-6(7)8-9-10;1-2-4-7-6(3-1)8-5-9-7;2*1-2/h3-6H,7H2,1-2H3;5-7H,2-4H2,1H3;2-5,8H,6-7H2,1H3;2-6H,7H2,1H3;3*2-7H,1H3;2-6H,1H3;2-5H,1H3,(H,9,10);2-5,9H,1H2;2-5H,1H3;1-4H,5H2;2*1-2H3
InChIKeyNKYPZSJGEPUXOB-UHFFFAOYSA-N
MW1661.32 g/mol
LogP28.99
Rot. Bonds
About 1,3-benzodioxole;2,3-dimethyl-1H-indene;ethane;2-methyl-1H-benzimidazole;3-methyl-1-benzothiophene;1-methylbenzotriazole;1-methyl-2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1H-indene;2-methylidene-3H-1,3-benzoxazole;3-methyl-1H-indene;bis(1-methylindole);1-methylindolizine
1,3-benzodioxole;2,3-dimethyl-1H-indene;ethane;2-methyl-1H-benzimidazole;3-methyl-1-benzothiophene;1-methylbenzotriazole;1-methyl-2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1H-indene;2-methylidene-3H-1,3-benzoxazole;3-methyl-1H-indene;bis(1-methylindole);1-methylindolizine (PubChem CID 159810507) has the molecular formula C111H121N9O3S and a molecular weight of 1661.32 g/mol. Its IUPAC name is 1,3-benzodioxole;2,3-dimethyl-1H-indene;ethane;2-methyl-1H-benzimidazole;3-methyl-1-benzothiophene;1-methylbenzotriazole;1-methyl-2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1H-indene;2-methylidene-3H-1,3-benzoxazole;3-methyl-1H-indene;bis(1-methylindole);1-methylindolizine.
Molecular Properties
| Compound Name | 1,3-benzodioxole;2,3-dimethyl-1H-indene;ethane;2-methyl-1H-benzimidazole;3-methyl-1-benzothiophene;1-methylbenzotriazole;1-methyl-2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1H-indene;2-methylidene-3H-1,3-benzoxazole;3-methyl-1H-indene;bis(1-methylindole);1-methylindolizine |
|---|---|
| PubChem CID | 159810507 |
| Molecular Formula | C111H121N9O3S |
| Molecular Weight | 1661.32 g/mol |
| Exact Mass | 1659.93 |
| IUPAC Name | 1,3-benzodioxole;2,3-dimethyl-1H-indene;ethane;2-methyl-1H-benzimidazole;3-methyl-1-benzothiophene;1-methylbenzotriazole;1-methyl-2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1H-indene;2-methylidene-3H-1,3-benzoxazole;3-methyl-1H-indene;bis(1-methylindole);1-methylindolizine |
| SMILES | C=C1Nc2ccccc2O1.CC.CC.CC1=C(C)c2ccccc2C1.CC1=CCc2ccccc21.CC1CCc2ccccc21.Cc1ccc2c(c1)CCC2.Cc1ccn2ccccc12.Cc1csc2ccccc12.Cc1nc2ccccc2[nH]1.Cn1ccc2ccccc21.Cn1ccc2ccccc21.Cn1nnc2ccccc21.c1ccc2c(c1)OCO2 |
| InChI | InChI=1S/C11H12.2C10H12.C10H10.3C9H9N.C9H8S.C8H8N2.C8H7NO.C7H7N3.C7H6O2.2C2H6/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-8-5-6-9-3-2-4-10(9)7-8;2*1-8-6-7-9-4-2-3-5-10(8)9;1-8-5-7-10-6-3-2-4-9(8)10;2*1-10-7-6-8-4-2-3-5-9(8)10;1-7-6-10-9-5-3-2-4-8(7)9;2*1-6-9-7-4-2-3-5-8(7)10-6;1-10-7-5-3-2-4-6(7)8-9-10;1-2-4-7-6(3-1)8-5-9-7;2*1-2/h3-6H,7H2,1-2H3;5-7H,2-4H2,1H3;2-5,8H,6-7H2,1H3;2-6H,7H2,1H3;3*2-7H,1H3;2-6H,1H3;2-5H,1H3,(H,9,10);2-5,9H,1H2;2-5H,1H3;1-4H,5H2;2*1-2H3 |
| InChIKey | NKYPZSJGEPUXOB-UHFFFAOYSA-N |
| XLogP | 28.99 |
| TPSA | 113.38 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | |
| Heavy Atoms | 124 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1661.32 |
| LogP ≤ 5 | 28.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of 1,3-benzodioxole;2,3-dimethyl-1H-indene;ethane;2-methyl-1H-benzimidazole;3-methyl-1-benzothiophene;1-methylbenzotriazole;1-methyl-2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1H-indene;2-methylidene-3H-1,3-benzoxazole;3-methyl-1H-indene;bis(1-methylindole);1-methylindolizine?
The IUPAC name of 1,3-benzodioxole;2,3-dimethyl-1H-indene;ethane;2-methyl-1H-benzimidazole;3-methyl-1-benzothiophene;1-methylbenzotriazole;1-methyl-2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1H-indene;2-methylidene-3H-1,3-benzoxazole;3-methyl-1H-indene;bis(1-methylindole);1-methylindolizine (CID 159810507) is 1,3-benzodioxole;2,3-dimethyl-1H-indene;ethane;2-methyl-1H-benzimidazole;3-methyl-1-benzothiophene;1-methylbenzotriazole;1-methyl-2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1H-indene;2-methylidene-3H-1,3-benzoxazole;3-methyl-1H-indene;bis(1-methylindole);1-methylindolizine.
What is the SMILES notation for 1,3-benzodioxole;2,3-dimethyl-1H-indene;ethane;2-methyl-1H-benzimidazole;3-methyl-1-benzothiophene;1-methylbenzotriazole;1-methyl-2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1H-indene;2-methylidene-3H-1,3-benzoxazole;3-methyl-1H-indene;bis(1-methylindole);1-methylindolizine?
The canonical SMILES for 1,3-benzodioxole;2,3-dimethyl-1H-indene;ethane;2-methyl-1H-benzimidazole;3-methyl-1-benzothiophene;1-methylbenzotriazole;1-methyl-2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1H-indene;2-methylidene-3H-1,3-benzoxazole;3-methyl-1H-indene;bis(1-methylindole);1-methylindolizine is C=C1Nc2ccccc2O1.CC.CC.CC1=C(C)c2ccccc2C1.CC1=CCc2ccccc21.CC1CCc2ccccc21.Cc1ccc2c(c1)CCC2.Cc1ccn2ccccc12.Cc1csc2ccccc12.Cc1nc2ccccc2[nH]1.Cn1ccc2ccccc21.Cn1ccc2ccccc21.Cn1nnc2ccccc21.c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole;2,3-dimethyl-1H-indene;ethane;2-methyl-1H-benzimidazole;3-methyl-1-benzothiophene;1-methylbenzotriazole;1-methyl-2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1H-indene;2-methylidene-3H-1,3-benzoxazole;3-methyl-1H-indene;bis(1-methylindole);1-methylindolizine?
The InChIKey is NKYPZSJGEPUXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12.2C10H12.C10H10.3C9H9N.C9H8S.C8H8N2.C8H7NO.C7H7N3.C7H6O2.2C2H6/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-8-5-6-9-3-2-4-10(9)7-8;2*1-8-6-7-9-4-2-3-5-10(8)9;1-8-5-7-10-6-3-2-4-9(8)10;2*1-10-7-6-8-4-2-3-5-9(8)10;1-7-6-10-9-5-3-2-4-8(7)9;2*1-6-9-7-4-2-3-5-8(7)10-6;1-10-7-5-3-2-4-6(7)8-9-10;1-2-4-7-6(3-1)8-5-9-7;2*1-2/h3-6H,7H2,1-2H3;5-7H,2-4H2,1H3;2-5,8H,6-7H2,1H3;2-6H,7H2,1H3;3*2-7H,1H3;2-6H,1H3;2-5H,1H3,(H,9,10);2-5,9H,1H2;2-5H,1H3;1-4H,5H2;2*1-2H3.
What are the key properties of 1,3-benzodioxole;2,3-dimethyl-1H-indene;ethane;2-methyl-1H-benzimidazole;3-methyl-1-benzothiophene;1-methylbenzotriazole;1-methyl-2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1H-indene;2-methylidene-3H-1,3-benzoxazole;3-methyl-1H-indene;bis(1-methylindole);1-methylindolizine?
1,3-benzodioxole;2,3-dimethyl-1H-indene;ethane;2-methyl-1H-benzimidazole;3-methyl-1-benzothiophene;1-methylbenzotriazole;1-methyl-2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1H-indene;2-methylidene-3H-1,3-benzoxazole;3-methyl-1H-indene;bis(1-methylindole);1-methylindolizine has a molecular weight of 1661.32 g/mol, XLogP of 28.99, 0 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;2,3-dimethyl-1H-indene;ethane;2-methyl-1H-benzimidazole;3-methyl-1-benzothiophene;1-methylbenzotriazole;1-methyl-2,3-dihydro-1H-indene;5-methyl-2,3-dihydro-1H-indene;2-methylidene-3H-1,3-benzoxazole;3-methyl-1H-indene;bis(1-methylindole);1-methylindolizine is sourced from PubChem (CID 159810507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159810507 — identifiers, structure, computed properties (public domain)
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