3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole

C147H176F4N12O7S3 — CID 159788940

About 3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole

3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole (PubChem CID 159788940) has the molecular formula C147H176F4N12O7S3 and a molecular weight of 2395.29 g/mol. Its IUPAC name is 3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole.

Molecular Properties

• Compound Name: 3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole
• PubChem CID: 159788940
• Molecular Formula: C147H176F4N12O7S3
• Molecular Weight: 2395.29 g/mol
• Exact Mass: 2393.29
• IUPAC Name: 3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole
• SMILES: CC1=NCc2cc(C)ccc21.COc1cc(C)cs1.Cc1ccc(C(=O)N2CCN(CCO)CC2)cc1.Cc1ccc(C(C)(C)O)c(F)c1.Cc1ccc(C)s1.Cc1ccc(F)cc1.Cc1ccc(N)cc1.Cc1ccc(N)nc1.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(C)nn(C)c2c1.Cc1ccc2c(c1)CC=C2.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)OCO2.Cc1cccc(F)c1.Cc1cccc(N(C)C)c1.Cc1ccccc1F.Cc1cnc(C)nc1.Cc1csc(C)c1
• InChI: InChI=1S/C14H20N2O2.C10H13FO.C10H12N2.C10H11N.C10H10.C9H9N.C9H13N.C9H10O.C8H8O2.3C7H7F.C7H9N.2C6H8N2.C6H8OS.2C6H8S/c1-12-2-4-13(5-3-12)14(18)16-8-6-15(7-9-16)10-11-17;1-7-4-5-8(9(11)6-7)10(2,3)12;1-7-4-5-9-8(2)11-12(3)10(9)6-7;1-7-3-4-10-8(2)11-6-9(10)5-7;1-8-5-6-9-3-2-4-10(9)7-8;1-7-2-3-9-8(6-7)4-5-10-9;1-8-5-4-6-9(7-8)10(2)3;1-7-2-3-9-8(6-7)4-5-10-9;1-6-2-3-7-8(4-6)10-5-9-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6-2-4-7(8)5-3-6;1-5-3-7-6(2)8-4-5;1-5-2-3-6(7)8-4-5;1-5-3-6(7-2)8-4-5;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5/h2-5,17H,6-11H2,1H3;4-6,12H,1-3H3;4-6H,1-3H3;3-5H,6H2,1-2H3;2-3,5-7H,4H2,1H3;2-6,10H,1H3;4-7H,1-3H3;2-3,6H,4-5H2,1H3;2-4H,5H2,1H3;3*2-5H,1H3;2-5H,8H2,1H3;3-4H,1-2H3;2-4H,1H3,(H2,7,8);3-4H,1-2H3;2*3-4H,1-2H3
• InChIKey: NIHQGRKZCNUJEL-UHFFFAOYSA-N
• XLogP: 35.21
• TPSA: 240.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 6
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2395.29
LogP ≤ 5	35.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole?

The IUPAC name of 3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole (CID 159788940) is 3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole.

What is the SMILES notation for 3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole?

The canonical SMILES for 3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole is CC1=NCc2cc(C)ccc21.COc1cc(C)cs1.Cc1ccc(C(=O)N2CCN(CCO)CC2)cc1.Cc1ccc(C(C)(C)O)c(F)c1.Cc1ccc(C)s1.Cc1ccc(F)cc1.Cc1ccc(N)cc1.Cc1ccc(N)nc1.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(C)nn(C)c2c1.Cc1ccc2c(c1)CC=C2.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)OCO2.Cc1cccc(F)c1.Cc1cccc(N(C)C)c1.Cc1ccccc1F.Cc1cnc(C)nc1.Cc1csc(C)c1.

What is the InChIKey of 3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole?

The InChIKey is NIHQGRKZCNUJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2.C10H13FO.C10H12N2.C10H11N.C10H10.C9H9N.C9H13N.C9H10O.C8H8O2.3C7H7F.C7H9N.2C6H8N2.C6H8OS.2C6H8S/c1-12-2-4-13(5-3-12)14(18)16-8-6-15(7-9-16)10-11-17;1-7-4-5-8(9(11)6-7)10(2,3)12;1-7-4-5-9-8(2)11-12(3)10(9)6-7;1-7-3-4-10-8(2)11-6-9(10)5-7;1-8-5-6-9-3-2-4-10(9)7-8;1-7-2-3-9-8(6-7)4-5-10-9;1-8-5-4-6-9(7-8)10(2)3;1-7-2-3-9-8(6-7)4-5-10-9;1-6-2-3-7-8(4-6)10-5-9-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6-2-4-7(8)5-3-6;1-5-3-7-6(2)8-4-5;1-5-2-3-6(7)8-4-5;1-5-3-6(7-2)8-4-5;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5/h2-5,17H,6-11H2,1H3;4-6,12H,1-3H3;4-6H,1-3H3;3-5H,6H2,1-2H3;2-3,5-7H,4H2,1H3;2-6,10H,1H3;4-7H,1-3H3;2-3,6H,4-5H2,1H3;2-4H,5H2,1H3;3*2-5H,1H3;2-5H,8H2,1H3;3-4H,1-2H3;2-4H,1H3,(H2,7,8);3-4H,1-2H3;2*3-4H,1-2H3.

What are the key properties of 3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole?

3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole has a molecular weight of 2395.29 g/mol, XLogP of 35.21, 6 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole is sourced from PubChem (CID 159788940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).