3-benzyl-1-methyl-4-propan-2-ylpyrazole;2-tert-butyl-1-(2-ethoxyethyl)indole;2-tert-butyl-1-(2-methoxyethyl)indole;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-2-phenylmethoxypyridine;5-tert-butyl-1,3,3-trimethylindol-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;3-methyl-1-[(1S)-1-phenylethyl]-4-propan-2-ylpyrazole;2-methyl-2-(4-propan-2-ylpyrazol-1-yl)propan-1-ol;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;4-(5-propan-2-yl-2-pyridinyl)morpholine
C158H222N18O9S — CID 161261153
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-benzyl-1-methyl-4-propan-2-ylpyrazole;2-tert-butyl-1-(2-ethoxyethyl)indole;2-tert-butyl-1-(2-methoxyethyl)indole;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-2-phenylmethoxypyridine;5-tert-butyl-1,3,3-trimethylindol-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;3-methyl-1-[(1S)-1-phenylethyl]-4-propan-2-ylpyrazole;2-methyl-2-(4-propan-2-ylpyrazol-1-yl)propan-1-ol;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;4-(5-propan-2-yl-2-pyridinyl)morpholine
SMILESCC(C)(C)c1ccc(OCc2ccccc2)nc1.CC(C)c1cc2ccc(S(C)(=O)=O)cc2n1C.CC(C)c1ccc(N2CCOCC2)nc1.CC(C)c1ccc2nccn2c1.CC(C)c1cn(C)nc1Cc1ccccc1.CC(C)c1cnn(C(C)(C)CO)c1.CC(C)c1cnn(C2COC2)c1.CCOCCn1c(C(C)(C)C)cc2ccccc21.CN1C(=O)C(C)(C)c2cc(C(C)(C)C)ccc21.COCCn1c(C(C)(C)C)cc2ccccc21.Cc1nn([C@@H](C)c2ccccc2)cc1C(C)C.Cn1c(C(C)(C)C)cc2c1CCCC2
InChIInChI=1S/C16H19NO.C16H23NO.C15H20N2.2C15H21NO.C14H18N2.C13H17NO2S.C13H21N.C12H18N2O.C10H18N2O.C10H12N2.C9H14N2O/c1-16(2,3)14-9-10-15(17-11-14)18-12-13-7-5-4-6-8-13;1-5-18-11-10-17-14-9-7-6-8-13(14)12-15(17)16(2,3)4;1-11(2)15-10-17(16-12(15)3)13(4)14-8-6-5-7-9-14;1-14(2,3)10-7-8-12-11(9-10)15(4,5)13(17)16(12)6;1-15(2,3)14-11-12-7-5-6-8-13(12)16(14)9-10-17-4;1-11(2)13-10-16(3)15-14(13)9-12-7-5-4-6-8-12;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;1-10(2)11-3-4-12(13-9-11)14-5-7-15-8-6-14;1-8(2)9-5-11-12(6-9)10(3,4)7-13;1-8(2)9-3-4-10-11-5-6-12(10)7-9;1-7(2)8-3-10-11(4-8)9-5-12-6-9/h4-11H,12H2,1-3H3;6-9,12H,5,10-11H2,1-4H3;5-11,13H,1-4H3;7-9H,1-6H3;5-8,11H,9-10H2,1-4H3;4-8,10-11H,9H2,1-3H3;5-9H,1-4H3;9H,5-8H2,1-4H3;3-4,9-10H,5-8H2,1-2H3;5-6,8,13H,7H2,1-4H3;3-8H,1-2H3;3-4,7,9H,5-6H2,1-2H3/t;;13-;;;;;;;;;/m..0........./s1
InChIKeyVCOIJDHQJQHPKZ-DRFPMVSQSA-N
MW2549.70 g/mol
LogP35.53
Rot. Bonds26
About 3-benzyl-1-methyl-4-propan-2-ylpyrazole;2-tert-butyl-1-(2-ethoxyethyl)indole;2-tert-butyl-1-(2-methoxyethyl)indole;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-2-phenylmethoxypyridine;5-tert-butyl-1,3,3-trimethylindol-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;3-methyl-1-[(1S)-1-phenylethyl]-4-propan-2-ylpyrazole;2-methyl-2-(4-propan-2-ylpyrazol-1-yl)propan-1-ol;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;4-(5-propan-2-yl-2-pyridinyl)morpholine
3-benzyl-1-methyl-4-propan-2-ylpyrazole;2-tert-butyl-1-(2-ethoxyethyl)indole;2-tert-butyl-1-(2-methoxyethyl)indole;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-2-phenylmethoxypyridine;5-tert-butyl-1,3,3-trimethylindol-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;3-methyl-1-[(1S)-1-phenylethyl]-4-propan-2-ylpyrazole;2-methyl-2-(4-propan-2-ylpyrazol-1-yl)propan-1-ol;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;4-(5-propan-2-yl-2-pyridinyl)morpholine (PubChem CID 161261153) has the molecular formula C158H222N18O9S and a molecular weight of 2549.70 g/mol. Its IUPAC name is 3-benzyl-1-methyl-4-propan-2-ylpyrazole;2-tert-butyl-1-(2-ethoxyethyl)indole;2-tert-butyl-1-(2-methoxyethyl)indole;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-2-phenylmethoxypyridine;5-tert-butyl-1,3,3-trimethylindol-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;3-methyl-1-[(1S)-1-phenylethyl]-4-propan-2-ylpyrazole;2-methyl-2-(4-propan-2-ylpyrazol-1-yl)propan-1-ol;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;4-(5-propan-2-yl-2-pyridinyl)morpholine.
Molecular Properties
| Compound Name | 3-benzyl-1-methyl-4-propan-2-ylpyrazole;2-tert-butyl-1-(2-ethoxyethyl)indole;2-tert-butyl-1-(2-methoxyethyl)indole;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-2-phenylmethoxypyridine;5-tert-butyl-1,3,3-trimethylindol-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;3-methyl-1-[(1S)-1-phenylethyl]-4-propan-2-ylpyrazole;2-methyl-2-(4-propan-2-ylpyrazol-1-yl)propan-1-ol;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;4-(5-propan-2-yl-2-pyridinyl)morpholine |
|---|---|
| PubChem CID | 161261153 |
| Molecular Formula | C158H222N18O9S |
| Molecular Weight | 2549.70 g/mol |
| Exact Mass | 2547.72 |
| IUPAC Name | 3-benzyl-1-methyl-4-propan-2-ylpyrazole;2-tert-butyl-1-(2-ethoxyethyl)indole;2-tert-butyl-1-(2-methoxyethyl)indole;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-2-phenylmethoxypyridine;5-tert-butyl-1,3,3-trimethylindol-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;3-methyl-1-[(1S)-1-phenylethyl]-4-propan-2-ylpyrazole;2-methyl-2-(4-propan-2-ylpyrazol-1-yl)propan-1-ol;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;4-(5-propan-2-yl-2-pyridinyl)morpholine |
| SMILES | CC(C)(C)c1ccc(OCc2ccccc2)nc1.CC(C)c1cc2ccc(S(C)(=O)=O)cc2n1C.CC(C)c1ccc(N2CCOCC2)nc1.CC(C)c1ccc2nccn2c1.CC(C)c1cn(C)nc1Cc1ccccc1.CC(C)c1cnn(C(C)(C)CO)c1.CC(C)c1cnn(C2COC2)c1.CCOCCn1c(C(C)(C)C)cc2ccccc21.CN1C(=O)C(C)(C)c2cc(C(C)(C)C)ccc21.COCCn1c(C(C)(C)C)cc2ccccc21.Cc1nn([C@@H](C)c2ccccc2)cc1C(C)C.Cn1c(C(C)(C)C)cc2c1CCCC2 |
| InChI | InChI=1S/C16H19NO.C16H23NO.C15H20N2.2C15H21NO.C14H18N2.C13H17NO2S.C13H21N.C12H18N2O.C10H18N2O.C10H12N2.C9H14N2O/c1-16(2,3)14-9-10-15(17-11-14)18-12-13-7-5-4-6-8-13;1-5-18-11-10-17-14-9-7-6-8-13(14)12-15(17)16(2,3)4;1-11(2)15-10-17(16-12(15)3)13(4)14-8-6-5-7-9-14;1-14(2,3)10-7-8-12-11(9-10)15(4,5)13(17)16(12)6;1-15(2,3)14-11-12-7-5-6-8-13(12)16(14)9-10-17-4;1-11(2)13-10-16(3)15-14(13)9-12-7-5-4-6-8-12;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;1-10(2)11-3-4-12(13-9-11)14-5-7-15-8-6-14;1-8(2)9-5-11-12(6-9)10(3,4)7-13;1-8(2)9-3-4-10-11-5-6-12(10)7-9;1-7(2)8-3-10-11(4-8)9-5-12-6-9/h4-11H,12H2,1-3H3;6-9,12H,5,10-11H2,1-4H3;5-11,13H,1-4H3;7-9H,1-6H3;5-8,11H,9-10H2,1-4H3;4-8,10-11H,9H2,1-3H3;5-9H,1-4H3;9H,5-8H2,1-4H3;3-4,9-10H,5-8H2,1-2H3;5-6,8,13H,7H2,1-4H3;3-8H,1-2H3;3-4,7,9H,5-6H2,1-2H3/t;;13-;;;;;;;;;/m..0........./s1 |
| InChIKey | VCOIJDHQJQHPKZ-DRFPMVSQSA-N |
| XLogP | 35.53 |
| TPSA | 258.15 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 186 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2549.70 |
| LogP ≤ 5 | 35.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-benzyl-1-methyl-4-propan-2-ylpyrazole;2-tert-butyl-1-(2-ethoxyethyl)indole;2-tert-butyl-1-(2-methoxyethyl)indole;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-2-phenylmethoxypyridine;5-tert-butyl-1,3,3-trimethylindol-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;3-methyl-1-[(1S)-1-phenylethyl]-4-propan-2-ylpyrazole;2-methyl-2-(4-propan-2-ylpyrazol-1-yl)propan-1-ol;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;4-(5-propan-2-yl-2-pyridinyl)morpholine?
The IUPAC name of 3-benzyl-1-methyl-4-propan-2-ylpyrazole;2-tert-butyl-1-(2-ethoxyethyl)indole;2-tert-butyl-1-(2-methoxyethyl)indole;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-2-phenylmethoxypyridine;5-tert-butyl-1,3,3-trimethylindol-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;3-methyl-1-[(1S)-1-phenylethyl]-4-propan-2-ylpyrazole;2-methyl-2-(4-propan-2-ylpyrazol-1-yl)propan-1-ol;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;4-(5-propan-2-yl-2-pyridinyl)morpholine (CID 161261153) is 3-benzyl-1-methyl-4-propan-2-ylpyrazole;2-tert-butyl-1-(2-ethoxyethyl)indole;2-tert-butyl-1-(2-methoxyethyl)indole;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-2-phenylmethoxypyridine;5-tert-butyl-1,3,3-trimethylindol-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;3-methyl-1-[(1S)-1-phenylethyl]-4-propan-2-ylpyrazole;2-methyl-2-(4-propan-2-ylpyrazol-1-yl)propan-1-ol;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;4-(5-propan-2-yl-2-pyridinyl)morpholine.
What is the SMILES notation for 3-benzyl-1-methyl-4-propan-2-ylpyrazole;2-tert-butyl-1-(2-ethoxyethyl)indole;2-tert-butyl-1-(2-methoxyethyl)indole;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-2-phenylmethoxypyridine;5-tert-butyl-1,3,3-trimethylindol-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;3-methyl-1-[(1S)-1-phenylethyl]-4-propan-2-ylpyrazole;2-methyl-2-(4-propan-2-ylpyrazol-1-yl)propan-1-ol;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;4-(5-propan-2-yl-2-pyridinyl)morpholine?
The canonical SMILES for 3-benzyl-1-methyl-4-propan-2-ylpyrazole;2-tert-butyl-1-(2-ethoxyethyl)indole;2-tert-butyl-1-(2-methoxyethyl)indole;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-2-phenylmethoxypyridine;5-tert-butyl-1,3,3-trimethylindol-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;3-methyl-1-[(1S)-1-phenylethyl]-4-propan-2-ylpyrazole;2-methyl-2-(4-propan-2-ylpyrazol-1-yl)propan-1-ol;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;4-(5-propan-2-yl-2-pyridinyl)morpholine is CC(C)(C)c1ccc(OCc2ccccc2)nc1.CC(C)c1cc2ccc(S(C)(=O)=O)cc2n1C.CC(C)c1ccc(N2CCOCC2)nc1.CC(C)c1ccc2nccn2c1.CC(C)c1cn(C)nc1Cc1ccccc1.CC(C)c1cnn(C(C)(C)CO)c1.CC(C)c1cnn(C2COC2)c1.CCOCCn1c(C(C)(C)C)cc2ccccc21.CN1C(=O)C(C)(C)c2cc(C(C)(C)C)ccc21.COCCn1c(C(C)(C)C)cc2ccccc21.Cc1nn([C@@H](C)c2ccccc2)cc1C(C)C.Cn1c(C(C)(C)C)cc2c1CCCC2.
What is the InChIKey of 3-benzyl-1-methyl-4-propan-2-ylpyrazole;2-tert-butyl-1-(2-ethoxyethyl)indole;2-tert-butyl-1-(2-methoxyethyl)indole;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-2-phenylmethoxypyridine;5-tert-butyl-1,3,3-trimethylindol-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;3-methyl-1-[(1S)-1-phenylethyl]-4-propan-2-ylpyrazole;2-methyl-2-(4-propan-2-ylpyrazol-1-yl)propan-1-ol;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;4-(5-propan-2-yl-2-pyridinyl)morpholine?
The InChIKey is VCOIJDHQJQHPKZ-DRFPMVSQSA-N. The full InChI is InChI=1S/C16H19NO.C16H23NO.C15H20N2.2C15H21NO.C14H18N2.C13H17NO2S.C13H21N.C12H18N2O.C10H18N2O.C10H12N2.C9H14N2O/c1-16(2,3)14-9-10-15(17-11-14)18-12-13-7-5-4-6-8-13;1-5-18-11-10-17-14-9-7-6-8-13(14)12-15(17)16(2,3)4;1-11(2)15-10-17(16-12(15)3)13(4)14-8-6-5-7-9-14;1-14(2,3)10-7-8-12-11(9-10)15(4,5)13(17)16(12)6;1-15(2,3)14-11-12-7-5-6-8-13(12)16(14)9-10-17-4;1-11(2)13-10-16(3)15-14(13)9-12-7-5-4-6-8-12;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;1-10(2)11-3-4-12(13-9-11)14-5-7-15-8-6-14;1-8(2)9-5-11-12(6-9)10(3,4)7-13;1-8(2)9-3-4-10-11-5-6-12(10)7-9;1-7(2)8-3-10-11(4-8)9-5-12-6-9/h4-11H,12H2,1-3H3;6-9,12H,5,10-11H2,1-4H3;5-11,13H,1-4H3;7-9H,1-6H3;5-8,11H,9-10H2,1-4H3;4-8,10-11H,9H2,1-3H3;5-9H,1-4H3;9H,5-8H2,1-4H3;3-4,9-10H,5-8H2,1-2H3;5-6,8,13H,7H2,1-4H3;3-8H,1-2H3;3-4,7,9H,5-6H2,1-2H3/t;;13-;;;;;;;;;/m..0........./s1.
What are the key properties of 3-benzyl-1-methyl-4-propan-2-ylpyrazole;2-tert-butyl-1-(2-ethoxyethyl)indole;2-tert-butyl-1-(2-methoxyethyl)indole;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-2-phenylmethoxypyridine;5-tert-butyl-1,3,3-trimethylindol-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;3-methyl-1-[(1S)-1-phenylethyl]-4-propan-2-ylpyrazole;2-methyl-2-(4-propan-2-ylpyrazol-1-yl)propan-1-ol;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;4-(5-propan-2-yl-2-pyridinyl)morpholine?
3-benzyl-1-methyl-4-propan-2-ylpyrazole;2-tert-butyl-1-(2-ethoxyethyl)indole;2-tert-butyl-1-(2-methoxyethyl)indole;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-2-phenylmethoxypyridine;5-tert-butyl-1,3,3-trimethylindol-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;3-methyl-1-[(1S)-1-phenylethyl]-4-propan-2-ylpyrazole;2-methyl-2-(4-propan-2-ylpyrazol-1-yl)propan-1-ol;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;4-(5-propan-2-yl-2-pyridinyl)morpholine has a molecular weight of 2549.70 g/mol, XLogP of 35.53, 26 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-methyl-4-propan-2-ylpyrazole;2-tert-butyl-1-(2-ethoxyethyl)indole;2-tert-butyl-1-(2-methoxyethyl)indole;2-tert-butyl-1-methyl-4,5,6,7-tetrahydroindole;5-tert-butyl-2-phenylmethoxypyridine;5-tert-butyl-1,3,3-trimethylindol-2-one;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;3-methyl-1-[(1S)-1-phenylethyl]-4-propan-2-ylpyrazole;2-methyl-2-(4-propan-2-ylpyrazol-1-yl)propan-1-ol;1-(oxetan-3-yl)-4-propan-2-ylpyrazole;6-propan-2-ylimidazo[1,2-a]pyridine;4-(5-propan-2-yl-2-pyridinyl)morpholine is sourced from PubChem (CID 161261153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161261153 — identifiers, structure, computed properties (public domain)
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