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

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 Name1,3-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 CID159810507
Molecular FormulaC111H121N9O3S
Molecular Weight1661.32 g/mol
Exact Mass1659.93
IUPAC Name1,3-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
XLogP28.99
TPSA113.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001661.32
LogP ≤ 528.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;4-(2,2-dimethylpropyl)-1H-indole;5-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;7-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole
CID 157313630
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
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;7-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole
CID 157496255
benzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene
CID 158123018
1,3-benzodioxole;3H-1,3-benzoxazol-2-one;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;1-methylindazole;3-methyl-1H-indene;1-methylindole;1-methylindolizine
CID 158956865
5-(2,2-dimethylpropyl)-1,3-benzodioxole;4-(2,2-dimethylpropyl)-1-benzothiophene;7-(2,2-dimethylpropyl)-1-benzothiophene;5-(2,2-dimethylpropyl)-1H-indene;4-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;7-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole;7-(2,2-dimethylpropyl)-1-methylindole
CID 161815224

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).