benzyl 2-methylpropanoate;3-tert-butylbenzamide;1-tert-butyl-2-methoxybenzene;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-1,3,3-trimethylindol-2-one;1,3-dimethyl-2-propan-2-ylindole;1,3-di(propan-2-yl)benzene;4-[(Z)-3-fluoro-4-methylpent-2-en-2-yl]benzonitrile;3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one;3-methyl-1-(5-methyl-3-pyridinyl)butan-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-yloxyethylbenzene;N-(3-propan-2-ylphenyl)methanesulfonamide;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone

C205H284FN17O15S2 — CID 157314562

About benzyl 2-methylpropanoate;3-tert-butylbenzamide;1-tert-butyl-2-methoxybenzene;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-1,3,3-trimethylindol-2-one;1,3-dimethyl-2-propan-2-ylindole;1,3-di(propan-2-yl)benzene;4-[(Z)-3-fluoro-4-methylpent-2-en-2-yl]benzonitrile;3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one;3-methyl-1-(5-methyl-3-pyridinyl)butan-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-yloxyethylbenzene;N-(3-propan-2-ylphenyl)methanesulfonamide;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone

benzyl 2-methylpropanoate;3-tert-butylbenzamide;1-tert-butyl-2-methoxybenzene;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-1,3,3-trimethylindol-2-one;1,3-dimethyl-2-propan-2-ylindole;1,3-di(propan-2-yl)benzene;4-[(Z)-3-fluoro-4-methylpent-2-en-2-yl]benzonitrile;3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one;3-methyl-1-(5-methyl-3-pyridinyl)butan-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-yloxyethylbenzene;N-(3-propan-2-ylphenyl)methanesulfonamide;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone (PubChem CID 157314562) has the molecular formula C205H284FN17O15S2 and a molecular weight of 3309.76 g/mol. Its IUPAC name is benzyl 2-methylpropanoate;3-tert-butylbenzamide;1-tert-butyl-2-methoxybenzene;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-1,3,3-trimethylindol-2-one;1,3-dimethyl-2-propan-2-ylindole;1,3-di(propan-2-yl)benzene;4-[(Z)-3-fluoro-4-methylpent-2-en-2-yl]benzonitrile;3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one;3-methyl-1-(5-methyl-3-pyridinyl)butan-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-yloxyethylbenzene;N-(3-propan-2-ylphenyl)methanesulfonamide;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: benzyl 2-methylpropanoate;3-tert-butylbenzamide;1-tert-butyl-2-methoxybenzene;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-1,3,3-trimethylindol-2-one;1,3-dimethyl-2-propan-2-ylindole;1,3-di(propan-2-yl)benzene;4-[(Z)-3-fluoro-4-methylpent-2-en-2-yl]benzonitrile;3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one;3-methyl-1-(5-methyl-3-pyridinyl)butan-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-yloxyethylbenzene;N-(3-propan-2-ylphenyl)methanesulfonamide;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
• PubChem CID: 157314562
• Molecular Formula: C205H284FN17O15S2
• Molecular Weight: 3309.76 g/mol
• Exact Mass: 3307.14
• IUPAC Name: benzyl 2-methylpropanoate;3-tert-butylbenzamide;1-tert-butyl-2-methoxybenzene;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-1,3,3-trimethylindol-2-one;1,3-dimethyl-2-propan-2-ylindole;1,3-di(propan-2-yl)benzene;4-[(Z)-3-fluoro-4-methylpent-2-en-2-yl]benzonitrile;3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one;3-methyl-1-(5-methyl-3-pyridinyl)butan-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-yloxyethylbenzene;N-(3-propan-2-ylphenyl)methanesulfonamide;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
• SMILES: C/C(=C(/F)C(C)C)c1ccc(C#N)cc1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)C(=O)OCc1ccccc1.CC(C)OC(C)c1ccccc1.CC(C)c1cc2ccc(S(C)(=O)=O)cc2n1C.CC(C)c1ccc(C(=O)N2CCCC2)cc1.CC(C)c1ccc2nccn2c1.CC(C)c1ccc2nn(C)cc2c1.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(NS(C)(=O)=O)c1.CC(C)c1cnn(C2COC2)c1.CN1C(=O)C(C)(C)c2cc(C(C)(C)C)ccc21.COc1ccccc1C(C)(C)C.Cc1c(C(C)C)n(C)c2ccccc12.Cc1cc(CC(=O)C(C)C)n[nH]1.Cc1ccc(C(C)C)o1.Cc1cncc(CC(=O)C(C)C)c1.Cn1c(C(C)(C)C)cc2c1CCCC2
• InChI: InChI=1S/C15H21NO.C14H19NO.C13H14FN.C13H17NO2S.C13H21N.C13H17N.C12H18.C11H14N2.2C11H15NO.C11H14O2.2C11H16O.C10H12N2.C10H15NO2S.2C9H14N2O.C8H12O/c1-14(2,3)10-7-8-12-11(9-10)15(4,5)13(17)16(12)6;1-11(2)12-5-7-13(8-6-12)14(16)15-9-3-4-10-15;1-9(2)13(14)10(3)12-6-4-11(8-15)5-7-12;1-9(2)12-7-10-5-6-11(17(4,15)16)8-13(10)14(12)3;1-13(2,3)12-9-10-7-5-6-8-11(10)14(12)4;1-9(2)13-10(3)11-7-5-6-8-12(11)14(13)4;1-9(2)11-6-5-7-12(8-11)10(3)4;1-8(2)9-4-5-11-10(6-9)7-13(3)12-11;1-8(2)11(13)5-10-4-9(3)6-12-7-10;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9(2)12-10(3)11-7-5-4-6-8-11;1-8(2)9-3-4-10-11-5-6-12(10)7-9;1-8(2)9-5-4-6-10(7-9)11-14(3,12)13;1-7(2)8-3-10-11(4-8)9-5-12-6-9;1-6(2)9(12)5-8-4-7(3)10-11-8;1-6(2)8-5-4-7(3)9-8/h7-9H,1-6H3;5-8,11H,3-4,9-10H2,1-2H3;4-7,9H,1-3H3;5-9H,1-4H3;9H,5-8H2,1-4H3;5-9H,1-4H3;5-10H,1-4H3;4-8H,1-3H3;4,6-8H,5H2,1-3H3;4-7H,1-3H3,(H2,12,13);3-7,9H,8H2,1-2H3;5-8H,1-4H3;4-10H,1-3H3;3-8H,1-2H3;4-8,11H,1-3H3;3-4,7,9H,5-6H2,1-2H3;4,6H,5H2,1-3H3,(H,10,11);4-6H,1-3H3/b;;13-10-
• InChIKey: BDLALIKFWDVNHR-PAJCWIMFSA-N
• XLogP: 49.55
• TPSA: 398.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 240
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3309.76
LogP ≤ 5	49.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylpropanoate;3-tert-butylbenzamide;1-tert-butyl-2-methoxybenzene;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-1,3,3-trimethylindol-2-one;1,3-dimethyl-2-propan-2-ylindole;1,3-di(propan-2-yl)benzene;4-[(Z)-3-fluoro-4-methylpent-2-en-2-yl]benzonitrile;3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one;3-methyl-1-(5-methyl-3-pyridinyl)butan-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-yloxyethylbenzene;N-(3-propan-2-ylphenyl)methanesulfonamide;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone?

The IUPAC name of benzyl 2-methylpropanoate;3-tert-butylbenzamide;1-tert-butyl-2-methoxybenzene;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-1,3,3-trimethylindol-2-one;1,3-dimethyl-2-propan-2-ylindole;1,3-di(propan-2-yl)benzene;4-[(Z)-3-fluoro-4-methylpent-2-en-2-yl]benzonitrile;3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one;3-methyl-1-(5-methyl-3-pyridinyl)butan-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-yloxyethylbenzene;N-(3-propan-2-ylphenyl)methanesulfonamide;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone (CID 157314562) is benzyl 2-methylpropanoate;3-tert-butylbenzamide;1-tert-butyl-2-methoxybenzene;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-1,3,3-trimethylindol-2-one;1,3-dimethyl-2-propan-2-ylindole;1,3-di(propan-2-yl)benzene;4-[(Z)-3-fluoro-4-methylpent-2-en-2-yl]benzonitrile;3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one;3-methyl-1-(5-methyl-3-pyridinyl)butan-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-yloxyethylbenzene;N-(3-propan-2-ylphenyl)methanesulfonamide;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone.

What is the SMILES notation for benzyl 2-methylpropanoate;3-tert-butylbenzamide;1-tert-butyl-2-methoxybenzene;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-1,3,3-trimethylindol-2-one;1,3-dimethyl-2-propan-2-ylindole;1,3-di(propan-2-yl)benzene;4-[(Z)-3-fluoro-4-methylpent-2-en-2-yl]benzonitrile;3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one;3-methyl-1-(5-methyl-3-pyridinyl)butan-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-yloxyethylbenzene;N-(3-propan-2-ylphenyl)methanesulfonamide;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone?

The canonical SMILES for benzyl 2-methylpropanoate;3-tert-butylbenzamide;1-tert-butyl-2-methoxybenzene;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-1,3,3-trimethylindol-2-one;1,3-dimethyl-2-propan-2-ylindole;1,3-di(propan-2-yl)benzene;4-[(Z)-3-fluoro-4-methylpent-2-en-2-yl]benzonitrile;3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one;3-methyl-1-(5-methyl-3-pyridinyl)butan-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-yloxyethylbenzene;N-(3-propan-2-ylphenyl)methanesulfonamide;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone is C/C(=C(/F)C(C)C)c1ccc(C#N)cc1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)C(=O)OCc1ccccc1.CC(C)OC(C)c1ccccc1.CC(C)c1cc2ccc(S(C)(=O)=O)cc2n1C.CC(C)c1ccc(C(=O)N2CCCC2)cc1.CC(C)c1ccc2nccn2c1.CC(C)c1ccc2nn(C)cc2c1.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(NS(C)(=O)=O)c1.CC(C)c1cnn(C2COC2)c1.CN1C(=O)C(C)(C)c2cc(C(C)(C)C)ccc21.COc1ccccc1C(C)(C)C.Cc1c(C(C)C)n(C)c2ccccc12.Cc1cc(CC(=O)C(C)C)n[nH]1.Cc1ccc(C(C)C)o1.Cc1cncc(CC(=O)C(C)C)c1.Cn1c(C(C)(C)C)cc2c1CCCC2.

What is the InChIKey of benzyl 2-methylpropanoate;3-tert-butylbenzamide;1-tert-butyl-2-methoxybenzene;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-1,3,3-trimethylindol-2-one;1,3-dimethyl-2-propan-2-ylindole;1,3-di(propan-2-yl)benzene;4-[(Z)-3-fluoro-4-methylpent-2-en-2-yl]benzonitrile;3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one;3-methyl-1-(5-methyl-3-pyridinyl)butan-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-yloxyethylbenzene;N-(3-propan-2-ylphenyl)methanesulfonamide;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone?

The InChIKey is BDLALIKFWDVNHR-PAJCWIMFSA-N. The full InChI is InChI=1S/C15H21NO.C14H19NO.C13H14FN.C13H17NO2S.C13H21N.C13H17N.C12H18.C11H14N2.2C11H15NO.C11H14O2.2C11H16O.C10H12N2.C10H15NO2S.2C9H14N2O.C8H12O/c1-14(2,3)10-7-8-12-11(9-10)15(4,5)13(17)16(12)6;1-11(2)12-5-7-13(8-6-12)14(16)15-9-3-4-10-15;1-9(2)13(14)10(3)12-6-4-11(8-15)5-7-12;1-9(2)12-7-10-5-6-11(17(4,15)16)8-13(10)14(12)3;1-13(2,3)12-9-10-7-5-6-8-11(10)14(12)4;1-9(2)13-10(3)11-7-5-6-8-12(11)14(13)4;1-9(2)11-6-5-7-12(8-11)10(3)4;1-8(2)9-4-5-11-10(6-9)7-13(3)12-11;1-8(2)11(13)5-10-4-9(3)6-12-7-10;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9(2)12-10(3)11-7-5-4-6-8-11;1-8(2)9-3-4-10-11-5-6-12(10)7-9;1-8(2)9-5-4-6-10(7-9)11-14(3,12)13;1-7(2)8-3-10-11(4-8)9-5-12-6-9;1-6(2)9(12)5-8-4-7(3)10-11-8;1-6(2)8-5-4-7(3)9-8/h7-9H,1-6H3;5-8,11H,3-4,9-10H2,1-2H3;4-7,9H,1-3H3;5-9H,1-4H3;9H,5-8H2,1-4H3;5-9H,1-4H3;5-10H,1-4H3;4-8H,1-3H3;4,6-8H,5H2,1-3H3;4-7H,1-3H3,(H2,12,13);3-7,9H,8H2,1-2H3;5-8H,1-4H3;4-10H,1-3H3;3-8H,1-2H3;4-8,11H,1-3H3;3-4,7,9H,5-6H2,1-2H3;4,6H,5H2,1-3H3,(H,10,11);4-6H,1-3H3/b;;13-10-;;;;;;;;;;;;;;;.

What are the key properties of benzyl 2-methylpropanoate;3-tert-butylbenzamide;1-tert-butyl-2-methoxybenzene;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-1,3,3-trimethylindol-2-one;1,3-dimethyl-2-propan-2-ylindole;1,3-di(propan-2-yl)benzene;4-[(Z)-3-fluoro-4-methylpent-2-en-2-yl]benzonitrile;3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one;3-methyl-1-(5-methyl-3-pyridinyl)butan-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-yloxyethylbenzene;N-(3-propan-2-ylphenyl)methanesulfonamide;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone?

benzyl 2-methylpropanoate;3-tert-butylbenzamide;1-tert-butyl-2-methoxybenzene;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-1,3,3-trimethylindol-2-one;1,3-dimethyl-2-propan-2-ylindole;1,3-di(propan-2-yl)benzene;4-[(Z)-3-fluoro-4-methylpent-2-en-2-yl]benzonitrile;3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one;3-methyl-1-(5-methyl-3-pyridinyl)butan-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-yloxyethylbenzene;N-(3-propan-2-ylphenyl)methanesulfonamide;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone has a molecular weight of 3309.76 g/mol, XLogP of 49.55, 31 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-methylpropanoate;3-tert-butylbenzamide;1-tert-butyl-2-methoxybenzene;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-1,3,3-trimethylindol-2-one;1,3-dimethyl-2-propan-2-ylindole;1,3-di(propan-2-yl)benzene;4-[(Z)-3-fluoro-4-methylpent-2-en-2-yl]benzonitrile;3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one;3-methyl-1-(5-methyl-3-pyridinyl)butan-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-yloxyethylbenzene;N-(3-propan-2-ylphenyl)methanesulfonamide;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 157314562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).