3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;3-methyl-1H-indole;toluene

C32H32N4O — CID 157368470

IUPAC3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;3-methyl-1H-indole;toluene
SMILESCc1[nH]nc2ccccc12.Cc1c[nH]c2ccccc12.Cc1ccccc1.Cc1noc2ccccc12
InChIInChI=1S/C9H9N.C8H8N2.C8H7NO.C7H8/c1-7-6-10-9-5-3-2-4-8(7)9;2*1-6-7-4-2-3-5-8(7)10-9-6;1-7-5-3-2-4-6-7/h2-6,10H,1H3;2-5H,1H3,(H,9,10);2-5H,1H3;2-6H,1H3
InChIKeyBJLVKSWTPPANQR-UHFFFAOYSA-N
MW488.64 g/mol
LogP8.48
Rot. Bonds

About 3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;3-methyl-1H-indole;toluene

3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;3-methyl-1H-indole;toluene (PubChem CID 157368470) has the molecular formula C32H32N4O and a molecular weight of 488.64 g/mol. Its IUPAC name is 3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;3-methyl-1H-indole;toluene.

Molecular Properties

Compound Name3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;3-methyl-1H-indole;toluene
PubChem CID157368470
Molecular FormulaC32H32N4O
Molecular Weight488.64 g/mol
Exact Mass488.26
IUPAC Name3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;3-methyl-1H-indole;toluene
SMILESCc1[nH]nc2ccccc12.Cc1c[nH]c2ccccc12.Cc1ccccc1.Cc1noc2ccccc12
InChIInChI=1S/C9H9N.C8H8N2.C8H7NO.C7H8/c1-7-6-10-9-5-3-2-4-8(7)9;2*1-6-7-4-2-3-5-8(7)10-9-6;1-7-5-3-2-4-6-7/h2-6,10H,1H3;2-5H,1H3,(H,9,10);2-5H,1H3;2-6H,1H3
InChIKeyBJLVKSWTPPANQR-UHFFFAOYSA-N
XLogP8.48
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluoro-3-[1-[3-(5-fluoro-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 141745660
3,5-dimethyl-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,2-oxazole
CID 153521552
4-[1-(5-ethyl-3-phenyl-1H-pyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 122178997
N'-(1H-indol-3-ylmethylene)-5-methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 135411415
1-(1,2-benzoxazol-3-yl)-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 92044700
3,5-dimethyl-4-(3-phenyl-1H-pyrazolo[4,3-c]pyridin-4-yl)-1,2-oxazole
CID 155553629
US9675697, Cpd. No. 25
CID 90388155
US20240190854, Example 78
CID 164915410
N-phenoxy-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide
CID 134137648
N-(3-methyl-1,2-oxazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide
CID 134155272
[2-(3-amino-1,2-benzoxazol-5-yl)-5-(trifluoromethyl)pyrazol-3-yl]-[6-[2-[(dimethylamino)methyl]phenyl]-1H-indol-3-yl]methanone
CID 9850379
6-fluoro-3-[3-[4-(1H-indol-4-yl)piperazin-1-yl]propyl]-1,2-benzoxazole
CID 9864568

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;3-methyl-1H-indole;toluene?
The IUPAC name of 3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;3-methyl-1H-indole;toluene (CID 157368470) is 3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;3-methyl-1H-indole;toluene.
What is the SMILES notation for 3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;3-methyl-1H-indole;toluene?
The canonical SMILES for 3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;3-methyl-1H-indole;toluene is Cc1[nH]nc2ccccc12.Cc1c[nH]c2ccccc12.Cc1ccccc1.Cc1noc2ccccc12.
What is the InChIKey of 3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;3-methyl-1H-indole;toluene?
The InChIKey is BJLVKSWTPPANQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C8H8N2.C8H7NO.C7H8/c1-7-6-10-9-5-3-2-4-8(7)9;2*1-6-7-4-2-3-5-8(7)10-9-6;1-7-5-3-2-4-6-7/h2-6,10H,1H3;2-5H,1H3,(H,9,10);2-5H,1H3;2-6H,1H3.
What are the key properties of 3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;3-methyl-1H-indole;toluene?
3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;3-methyl-1H-indole;toluene has a molecular weight of 488.64 g/mol, XLogP of 8.48, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;3-methyl-1H-indole;toluene is sourced from PubChem (CID 157368470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).