1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;6-methyl-1H-benzimidazole;5-methyl-1,2-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,2-benzoxazole;6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indene;2-methylnaphthalene;3-methylquinoline;7-methylquinoline;6-methyl-1,2,3,4-tetrahydronaphthalene
C207H345N15O5 — CID 158082532
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;6-methyl-1H-benzimidazole;5-methyl-1,2-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,2-benzoxazole;6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indene;2-methylnaphthalene;3-methylquinoline;7-methylquinoline;6-methyl-1,2,3,4-tetrahydronaphthalene
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c(c1)CCC2.Cc1ccc2c(c1)CCCC2.Cc1ccc2c(c1)CN(C)C2=O.Cc1ccc2c(ccn2C)c1.Cc1ccc2c(cnn2C)c1.Cc1ccc2ccccc2c1.Cc1ccc2cccnc2c1.Cc1ccc2ccn(C)c2c1.Cc1ccc2cnn(C)c2c1.Cc1ccc2cnoc2c1.Cc1ccc2nc[nH]c2c1.Cc1ccc2ncoc2c1.Cc1ccc2ocnc2c1.Cc1ccc2oncc2c1.Cc1cnc2ccccc2c1
InChIInChI=1S/C11H14.C11H10.C10H11NO.2C10H11N.2C10H9N.C10H12.2C9H10N2.C8H8N2.4C8H7NO.33C2H6.CH4/c2*1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-3-4-9-8(5-7)6-11(2)10(9)12;1-8-3-4-10-9(7-8)5-6-11(10)2;1-8-3-4-9-5-6-11(2)10(9)7-8;1-8-4-5-9-3-2-6-11-10(9)7-8;1-8-6-9-4-2-3-5-10(9)11-7-8;1-8-5-6-9-3-2-4-10(9)7-8;1-7-3-4-9-8(5-7)6-10-11(9)2;1-7-3-4-8-6-10-11(2)9(8)5-7;1-6-2-3-7-8(4-6)10-5-9-7;1-6-2-3-8-7(4-6)9-5-10-8;1-6-2-3-8-7(4-6)5-9-10-8;1-6-2-3-7-8(4-6)10-5-9-7;1-6-2-3-7-5-9-10-8(7)4-6;33*1-2;/h6-8H,2-5H2,1H3;2-8H,1H3;3-5H,6H2,1-2H3;2*3-7H,1-2H3;2*2-7H,1H3;5-7H,2-4H2,1H3;2*3-6H,1-2H3;2-5H,1H3,(H,9,10);4*2-5H,1H3;33*1-2H3;1H4
InChIKeyFNCXLESUCXBJMY-UHFFFAOYSA-N
MW3124.14 g/mol
LogP68.83
Rot. Bonds
About 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;6-methyl-1H-benzimidazole;5-methyl-1,2-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,2-benzoxazole;6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indene;2-methylnaphthalene;3-methylquinoline;7-methylquinoline;6-methyl-1,2,3,4-tetrahydronaphthalene
1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;6-methyl-1H-benzimidazole;5-methyl-1,2-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,2-benzoxazole;6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indene;2-methylnaphthalene;3-methylquinoline;7-methylquinoline;6-methyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 158082532) has the molecular formula C207H345N15O5 and a molecular weight of 3124.14 g/mol. Its IUPAC name is 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;6-methyl-1H-benzimidazole;5-methyl-1,2-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,2-benzoxazole;6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indene;2-methylnaphthalene;3-methylquinoline;7-methylquinoline;6-methyl-1,2,3,4-tetrahydronaphthalene.
Molecular Properties
| Compound Name | 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;6-methyl-1H-benzimidazole;5-methyl-1,2-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,2-benzoxazole;6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indene;2-methylnaphthalene;3-methylquinoline;7-methylquinoline;6-methyl-1,2,3,4-tetrahydronaphthalene |
|---|---|
| PubChem CID | 158082532 |
| Molecular Formula | C207H345N15O5 |
| Molecular Weight | 3124.14 g/mol |
| Exact Mass | 3121.72 |
| IUPAC Name | 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;6-methyl-1H-benzimidazole;5-methyl-1,2-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,2-benzoxazole;6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indene;2-methylnaphthalene;3-methylquinoline;7-methylquinoline;6-methyl-1,2,3,4-tetrahydronaphthalene |
| SMILES | C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c(c1)CCC2.Cc1ccc2c(c1)CCCC2.Cc1ccc2c(c1)CN(C)C2=O.Cc1ccc2c(ccn2C)c1.Cc1ccc2c(cnn2C)c1.Cc1ccc2ccccc2c1.Cc1ccc2cccnc2c1.Cc1ccc2ccn(C)c2c1.Cc1ccc2cnn(C)c2c1.Cc1ccc2cnoc2c1.Cc1ccc2nc[nH]c2c1.Cc1ccc2ncoc2c1.Cc1ccc2ocnc2c1.Cc1ccc2oncc2c1.Cc1cnc2ccccc2c1 |
| InChI | InChI=1S/C11H14.C11H10.C10H11NO.2C10H11N.2C10H9N.C10H12.2C9H10N2.C8H8N2.4C8H7NO.33C2H6.CH4/c2*1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-3-4-9-8(5-7)6-11(2)10(9)12;1-8-3-4-10-9(7-8)5-6-11(10)2;1-8-3-4-9-5-6-11(2)10(9)7-8;1-8-4-5-9-3-2-6-11-10(9)7-8;1-8-6-9-4-2-3-5-10(9)11-7-8;1-8-5-6-9-3-2-4-10(9)7-8;1-7-3-4-9-8(5-7)6-10-11(9)2;1-7-3-4-8-6-10-11(2)9(8)5-7;1-6-2-3-7-8(4-6)10-5-9-7;1-6-2-3-8-7(4-6)9-5-10-8;1-6-2-3-8-7(4-6)5-9-10-8;1-6-2-3-7-8(4-6)10-5-9-7;1-6-2-3-7-5-9-10-8(7)4-6;33*1-2;/h6-8H,2-5H2,1H3;2-8H,1H3;3-5H,6H2,1-2H3;2*3-7H,1-2H3;2*2-7H,1H3;5-7H,2-4H2,1H3;2*3-6H,1-2H3;2-5H,1H3,(H,9,10);4*2-5H,1H3;33*1-2H3;1H4 |
| InChIKey | FNCXLESUCXBJMY-UHFFFAOYSA-N |
| XLogP | 68.83 |
| TPSA | 224.39 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | |
| Heavy Atoms | 227 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3124.14 |
| LogP ≤ 5 | 68.83 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 18 |
Frequently Asked Questions
What is the IUPAC name of 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;6-methyl-1H-benzimidazole;5-methyl-1,2-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,2-benzoxazole;6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indene;2-methylnaphthalene;3-methylquinoline;7-methylquinoline;6-methyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;6-methyl-1H-benzimidazole;5-methyl-1,2-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,2-benzoxazole;6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indene;2-methylnaphthalene;3-methylquinoline;7-methylquinoline;6-methyl-1,2,3,4-tetrahydronaphthalene (CID 158082532) is 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;6-methyl-1H-benzimidazole;5-methyl-1,2-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,2-benzoxazole;6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indene;2-methylnaphthalene;3-methylquinoline;7-methylquinoline;6-methyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;6-methyl-1H-benzimidazole;5-methyl-1,2-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,2-benzoxazole;6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indene;2-methylnaphthalene;3-methylquinoline;7-methylquinoline;6-methyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;6-methyl-1H-benzimidazole;5-methyl-1,2-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,2-benzoxazole;6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indene;2-methylnaphthalene;3-methylquinoline;7-methylquinoline;6-methyl-1,2,3,4-tetrahydronaphthalene is C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c(c1)CCC2.Cc1ccc2c(c1)CCCC2.Cc1ccc2c(c1)CN(C)C2=O.Cc1ccc2c(ccn2C)c1.Cc1ccc2c(cnn2C)c1.Cc1ccc2ccccc2c1.Cc1ccc2cccnc2c1.Cc1ccc2ccn(C)c2c1.Cc1ccc2cnn(C)c2c1.Cc1ccc2cnoc2c1.Cc1ccc2nc[nH]c2c1.Cc1ccc2ncoc2c1.Cc1ccc2ocnc2c1.Cc1ccc2oncc2c1.Cc1cnc2ccccc2c1.
What is the InChIKey of 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;6-methyl-1H-benzimidazole;5-methyl-1,2-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,2-benzoxazole;6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indene;2-methylnaphthalene;3-methylquinoline;7-methylquinoline;6-methyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is FNCXLESUCXBJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14.C11H10.C10H11NO.2C10H11N.2C10H9N.C10H12.2C9H10N2.C8H8N2.4C8H7NO.33C2H6.CH4/c2*1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-3-4-9-8(5-7)6-11(2)10(9)12;1-8-3-4-10-9(7-8)5-6-11(10)2;1-8-3-4-9-5-6-11(2)10(9)7-8;1-8-4-5-9-3-2-6-11-10(9)7-8;1-8-6-9-4-2-3-5-10(9)11-7-8;1-8-5-6-9-3-2-4-10(9)7-8;1-7-3-4-9-8(5-7)6-10-11(9)2;1-7-3-4-8-6-10-11(2)9(8)5-7;1-6-2-3-7-8(4-6)10-5-9-7;1-6-2-3-8-7(4-6)9-5-10-8;1-6-2-3-8-7(4-6)5-9-10-8;1-6-2-3-7-8(4-6)10-5-9-7;1-6-2-3-7-5-9-10-8(7)4-6;33*1-2;/h6-8H,2-5H2,1H3;2-8H,1H3;3-5H,6H2,1-2H3;2*3-7H,1-2H3;2*2-7H,1H3;5-7H,2-4H2,1H3;2*3-6H,1-2H3;2-5H,1H3,(H,9,10);4*2-5H,1H3;33*1-2H3;1H4.
What are the key properties of 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;6-methyl-1H-benzimidazole;5-methyl-1,2-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,2-benzoxazole;6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indene;2-methylnaphthalene;3-methylquinoline;7-methylquinoline;6-methyl-1,2,3,4-tetrahydronaphthalene?
1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;6-methyl-1H-benzimidazole;5-methyl-1,2-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,2-benzoxazole;6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indene;2-methylnaphthalene;3-methylquinoline;7-methylquinoline;6-methyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 3124.14 g/mol, XLogP of 68.83, 0 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;6-methyl-1H-benzimidazole;5-methyl-1,2-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,2-benzoxazole;6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indene;2-methylnaphthalene;3-methylquinoline;7-methylquinoline;6-methyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 158082532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158082532 — identifiers, structure, computed properties (public domain)
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