6-tert-butyl-3H-1,3-benzoxazol-2-one;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;bis(6-tert-butyl-1H-indole);bis(7-tert-butyl-1H-indole);5-tert-butyl-2-methyl-1H-indole;ethane

C109H140N10O2 — CID 158736280

IUPAC6-tert-butyl-3H-1,3-benzoxazol-2-one;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;bis(6-tert-butyl-1H-indole);bis(7-tert-butyl-1H-indole);5-tert-butyl-2-methyl-1H-indole;ethane
SMILESCC.CC(C)(C)c1ccc2[nH]c(=O)oc2c1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1cccc2[nH]ccc12.CC(C)(C)c1cccc2cc[nH]c12.CC(C)(C)c1cccc2cc[nH]c12.Cc1cc2cc(C(C)(C)C)ccc2[nH]1
InChIInChI=1S/C13H17N.6C12H15N.C11H14N2.C11H13NO2.C2H6/c1-9-7-10-8-11(13(2,3)4)5-6-12(10)14-9;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;2*1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;2*1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)7-4-5-8-9(6-7)14-10(13)12-8;1-2/h5-8,14H,1-4H3;6*4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);4-6H,1-3H3,(H,12,13);1-2H3
InChIKeyILSJOXRFTDLYNO-UHFFFAOYSA-N
MW1622.39 g/mol
LogP30.87
Rot. Bonds

About 6-tert-butyl-3H-1,3-benzoxazol-2-one;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;bis(6-tert-butyl-1H-indole);bis(7-tert-butyl-1H-indole);5-tert-butyl-2-methyl-1H-indole;ethane

6-tert-butyl-3H-1,3-benzoxazol-2-one;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;bis(6-tert-butyl-1H-indole);bis(7-tert-butyl-1H-indole);5-tert-butyl-2-methyl-1H-indole;ethane (PubChem CID 158736280) has the molecular formula C109H140N10O2 and a molecular weight of 1622.39 g/mol. Its IUPAC name is 6-tert-butyl-3H-1,3-benzoxazol-2-one;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;bis(6-tert-butyl-1H-indole);bis(7-tert-butyl-1H-indole);5-tert-butyl-2-methyl-1H-indole;ethane.

Molecular Properties

Compound Name6-tert-butyl-3H-1,3-benzoxazol-2-one;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;bis(6-tert-butyl-1H-indole);bis(7-tert-butyl-1H-indole);5-tert-butyl-2-methyl-1H-indole;ethane
PubChem CID158736280
Molecular FormulaC109H140N10O2
Molecular Weight1622.39 g/mol
Exact Mass1621.12
IUPAC Name6-tert-butyl-3H-1,3-benzoxazol-2-one;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;bis(6-tert-butyl-1H-indole);bis(7-tert-butyl-1H-indole);5-tert-butyl-2-methyl-1H-indole;ethane
SMILESCC.CC(C)(C)c1ccc2[nH]c(=O)oc2c1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1cccc2[nH]ccc12.CC(C)(C)c1cccc2cc[nH]c12.CC(C)(C)c1cccc2cc[nH]c12.Cc1cc2cc(C(C)(C)C)ccc2[nH]1
InChIInChI=1S/C13H17N.6C12H15N.C11H14N2.C11H13NO2.C2H6/c1-9-7-10-8-11(13(2,3)4)5-6-12(10)14-9;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;2*1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;2*1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)7-4-5-8-9(6-7)14-10(13)12-8;1-2/h5-8,14H,1-4H3;6*4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);4-6H,1-3H3,(H,12,13);1-2H3
InChIKeyILSJOXRFTDLYNO-UHFFFAOYSA-N
XLogP30.87
TPSA185.21 Ų
H-Bond Donors9
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001622.39
LogP ≤ 530.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 103

Analyze 6-tert-butyl-3H-1,3-benzoxazol-2-one;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;bis(6-tert-butyl-1H-indole);bis(7-tert-butyl-1H-indole);5-tert-butyl-2-methyl-1H-indole;ethane with MolForge

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Related Compounds

5-(1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(7-methoxy-1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(1-methylindol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile
CID 87639056
5-(5-tert-butyl-2-methylphenyl)-3-(1H-indol-5-yl)-2-(2-methoxy-6-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 137352952
N-[6-[4-[4-(1H-indol-3-ylcarbamoyl)pyrazol-1-yl]-3-methoxyphenyl]-1H-indol-3-yl]-1-phenylpyrazole-4-carboxamide
CID 154652846
6-tert-butyl-3H-1,3-benzoxazol-2-one;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;bis(6-tert-butyl-1H-indole);bis(7-tert-butyl-1H-indole);5-tert-butyl-2-methyl-1H-indole
CID 157095725
4-methyl-2-methylidene-6-propan-2-yl-3H-1,3-benzoxazole;7-methyl-2-methylidene-5-propan-2-yl-1,3-dihydroindole;7-methyl-5-propan-2-yl-1,3-dihydroindol-2-one;bis(7-methyl-5-propan-2-yl-1H-indazole);7-methyl-5-propan-2-yl-1H-indole
CID 157160094
N-tert-butyl-3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide;tert-butyl 3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;3-(1H-indol-5-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 157928194
5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydronaphthalene
CID 158253885
1-[(2S)-butan-2-yl]-3-cyclopropyl-5-propan-2-ylindazole;5-tert-butyl-3-cyclopropyl-1-methylindazole;5-tert-butyl-1-methyl-3-(1-methylpyrazol-4-yl)indazole;1-tert-butyl-3-methyl-2-propan-2-ylindole;5-tert-butyl-3-(1-methylpyrazol-4-yl)-1H-indazole;tert-butyl N-(3-propan-2-ylphenyl)carbamate;(3R)-3-(3-cyclopropyl-5-propan-2-ylindazol-1-yl)butanenitrile;1-methyl-2-propan-2-ylindole;1-methyl-5-propan-2-ylindole;1-phenylmethoxy-3-propan-2-ylbenzene;5-(3-propan-2-ylphenyl)-2H-tetrazole;5-(4-propan-2-ylphenyl)-2H-tetrazole
CID 158264917
5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline
CID 158687537
cumene;6-propan-2-yl-2,3-dihydro-1,3-benzoxazole;5-propan-2-yl-1H-indazole;2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-3H-pyrrole
CID 158871271
5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline
CID 159407141
cumene;6-propan-2-yl-5H-cyclopenta[b]pyridine;6-propan-2-yl-7H-cyclopenta[b]pyridine;6-propan-2-yl-2,3-dihydro-1,3-benzoxazole;5-propan-2-yl-2,3-dihydro-1H-indole;bis(5-propan-2-yl-1H-indazole);6-propan-2-yl-1H-indazole;2-propan-2-yl-1H-indene;2-propan-2-yl-3H-indole;5-propan-2-yl-1H-indole;6-propan-2-yl-1H-isoindole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-3H-pyrrole;3-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3-thiazole
CID 159897071

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3H-1,3-benzoxazol-2-one;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;bis(6-tert-butyl-1H-indole);bis(7-tert-butyl-1H-indole);5-tert-butyl-2-methyl-1H-indole;ethane?
The IUPAC name of 6-tert-butyl-3H-1,3-benzoxazol-2-one;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;bis(6-tert-butyl-1H-indole);bis(7-tert-butyl-1H-indole);5-tert-butyl-2-methyl-1H-indole;ethane (CID 158736280) is 6-tert-butyl-3H-1,3-benzoxazol-2-one;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;bis(6-tert-butyl-1H-indole);bis(7-tert-butyl-1H-indole);5-tert-butyl-2-methyl-1H-indole;ethane.
What is the SMILES notation for 6-tert-butyl-3H-1,3-benzoxazol-2-one;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;bis(6-tert-butyl-1H-indole);bis(7-tert-butyl-1H-indole);5-tert-butyl-2-methyl-1H-indole;ethane?
The canonical SMILES for 6-tert-butyl-3H-1,3-benzoxazol-2-one;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;bis(6-tert-butyl-1H-indole);bis(7-tert-butyl-1H-indole);5-tert-butyl-2-methyl-1H-indole;ethane is CC.CC(C)(C)c1ccc2[nH]c(=O)oc2c1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1cccc2[nH]ccc12.CC(C)(C)c1cccc2cc[nH]c12.CC(C)(C)c1cccc2cc[nH]c12.Cc1cc2cc(C(C)(C)C)ccc2[nH]1.
What is the InChIKey of 6-tert-butyl-3H-1,3-benzoxazol-2-one;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;bis(6-tert-butyl-1H-indole);bis(7-tert-butyl-1H-indole);5-tert-butyl-2-methyl-1H-indole;ethane?
The InChIKey is ILSJOXRFTDLYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N.6C12H15N.C11H14N2.C11H13NO2.C2H6/c1-9-7-10-8-11(13(2,3)4)5-6-12(10)14-9;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;2*1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;2*1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)7-4-5-8-9(6-7)14-10(13)12-8;1-2/h5-8,14H,1-4H3;6*4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);4-6H,1-3H3,(H,12,13);1-2H3.
What are the key properties of 6-tert-butyl-3H-1,3-benzoxazol-2-one;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;bis(6-tert-butyl-1H-indole);bis(7-tert-butyl-1H-indole);5-tert-butyl-2-methyl-1H-indole;ethane?
6-tert-butyl-3H-1,3-benzoxazol-2-one;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;bis(6-tert-butyl-1H-indole);bis(7-tert-butyl-1H-indole);5-tert-butyl-2-methyl-1H-indole;ethane has a molecular weight of 1622.39 g/mol, XLogP of 30.87, 0 rotatable bonds, 9 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3H-1,3-benzoxazol-2-one;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;bis(6-tert-butyl-1H-indole);bis(7-tert-butyl-1H-indole);5-tert-butyl-2-methyl-1H-indole;ethane is sourced from PubChem (CID 158736280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).