ethane;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole

C51H69N7O2 — CID 158217845

IUPACethane;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole
SMILESCC.CC.CC.CC.CC.Cc1ccc2[nH]ccc2c1.Cc1ccc2[nH]ncc2c1.Cc1ccc2cn[nH]c2c1.Cc1ccc2cnoc2c1.Cc1ccc2oncc2c1
InChIInChI=1S/C9H9N.2C8H8N2.2C8H7NO.5C2H6/c1-7-2-3-9-8(6-7)4-5-10-9;1-6-2-3-8-7(4-6)5-9-10-8;1-6-2-3-7-5-9-10-8(7)4-6;1-6-2-3-8-7(4-6)5-9-10-8;1-6-2-3-7-5-9-10-8(7)4-6;5*1-2/h2-6,10H,1H3;2*2-5H,1H3,(H,9,10);2*2-5H,1H3;5*1-2H3
InChIKeyGCWMSOYKBTYMCP-UHFFFAOYSA-N
MW812.16 g/mol
LogP15.62
Rot. Bonds

About ethane;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole

ethane;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole (PubChem CID 158217845) has the molecular formula C51H69N7O2 and a molecular weight of 812.16 g/mol. Its IUPAC name is ethane;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole.

Molecular Properties

Compound Nameethane;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole
PubChem CID158217845
Molecular FormulaC51H69N7O2
Molecular Weight812.16 g/mol
Exact Mass811.55
IUPAC Nameethane;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole
SMILESCC.CC.CC.CC.CC.Cc1ccc2[nH]ccc2c1.Cc1ccc2[nH]ncc2c1.Cc1ccc2cn[nH]c2c1.Cc1ccc2cnoc2c1.Cc1ccc2oncc2c1
InChIInChI=1S/C9H9N.2C8H8N2.2C8H7NO.5C2H6/c1-7-2-3-9-8(6-7)4-5-10-9;1-6-2-3-8-7(4-6)5-9-10-8;1-6-2-3-7-5-9-10-8(7)4-6;1-6-2-3-8-7(4-6)5-9-10-8;1-6-2-3-7-5-9-10-8(7)4-6;5*1-2/h2-6,10H,1H3;2*2-5H,1H3,(H,9,10);2*2-5H,1H3;5*1-2H3
InChIKeyGCWMSOYKBTYMCP-UHFFFAOYSA-N
XLogP15.62
TPSA125.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.16
LogP ≤ 515.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-ethylphenyl)-5-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2,1-benzoxazole
CID 11726411
3-(4-ethylphenyl)-5-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2,1-benzoxazole;5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-3-phenyl-2,1-benzoxazole
CID 69611621
3-methyl-7-[3-(3-methyl-2-oxo-1,5-dihydropyrido[3,2-b]indol-4-yl)-5-(1,2-oxazol-5-yl)phenyl]-4-(1H-pyrrol-3-yl)-1,5-dihydropyrido[3,2-b]indol-2-one
CID 123223103
3,5-dimethyl-4-[8-methyl-1-(1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-1,2-oxazole
CID 129212399
6-[2-[6-(2-isoquinolin-1-ylpropyl)-2H-indazol-3-yl]propyl]-3-propan-2-yl-1,2-benzoxazole
CID 139571487
3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;3-methyl-1H-indole;toluene
CID 157368470
6-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butyl-1H-indazol-3-amine;6-tert-butyl-1H-indazole;5-tert-butyl-1H-indole-3-carboxylic acid;6-tert-butyl-4-oxo-1H-quinoline-2-carboxylic acid;6-tert-butyl-1H-quinolin-4-one
CID 157970090
2-chloro-N-[4-(3,5-dimethyl-1,2-benzoxazol-6-yl)phenyl]benzamide;2-chloro-N-[4-(5-methyl-1,2-benzoxazol-6-yl)phenyl]benzamide;2-chloro-N-[4-(5-methyl-1H-indazol-6-yl)phenyl]benzamide;2-chloro-N-[4-(6-methyl-1H-isoindol-5-yl)phenyl]benzamide;2,6-difluoro-N-[4-(5-methyl-1H-indazol-6-yl)phenyl]benzamide;2,6-difluoro-N-[4-(6-methyl-1H-isoindol-5-yl)phenyl]benzamide;3-fluoro-N-[4-(6-methyl-1H-isoindol-5-yl)phenyl]pyridine-4-carboxamide
CID 158065768
5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-3H-indene-1,2-dione;7-tert-butyl-3H-indene-1,2-dione;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;3-tert-butyl-6-methyl-1,2-benzoxazole;3-tert-butyl-1-methylindole;3-tert-butyl-2-methyl-1H-indole
CID 158296089
cumene;2-propan-2-yl-1-benzofuran;5-propan-2-yl-1-benzofuran;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-1,3-dihydroindol-2-one;6-propan-2-yl-1H-indazole;2-propan-2-yl-1H-indole;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;6-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;2-propan-2-ylnaphthalene;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 158304437
cumene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-2,1-benzoxazole;2-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;1-propan-2-ylpyrazole
CID 158489989
5-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzothiazol-3-amine;5-methyl-1,2-benzoxazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;5-methyl-1H-indazol-3-amine;6-methyl-1H-indazol-3-amine;5-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;6-methyl-1H-pyrrolo[3,2-c]pyridine
CID 158641033

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole?
The IUPAC name of ethane;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole (CID 158217845) is ethane;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole.
What is the SMILES notation for ethane;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole?
The canonical SMILES for ethane;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole is CC.CC.CC.CC.CC.Cc1ccc2[nH]ccc2c1.Cc1ccc2[nH]ncc2c1.Cc1ccc2cn[nH]c2c1.Cc1ccc2cnoc2c1.Cc1ccc2oncc2c1.
What is the InChIKey of ethane;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole?
The InChIKey is GCWMSOYKBTYMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.2C8H8N2.2C8H7NO.5C2H6/c1-7-2-3-9-8(6-7)4-5-10-9;1-6-2-3-8-7(4-6)5-9-10-8;1-6-2-3-7-5-9-10-8(7)4-6;1-6-2-3-8-7(4-6)5-9-10-8;1-6-2-3-7-5-9-10-8(7)4-6;5*1-2/h2-6,10H,1H3;2*2-5H,1H3,(H,9,10);2*2-5H,1H3;5*1-2H3.
What are the key properties of ethane;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole?
ethane;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole has a molecular weight of 812.16 g/mol, XLogP of 15.62, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole is sourced from PubChem (CID 158217845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).