2-tert-butyl-3H-indole;ethane;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-indole

C51H74N4OS — CID 159328271

IUPAC2-tert-butyl-3H-indole;ethane;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-indole
SMILESCC.CC.CC.CC.CC(C)(C)C1=Nc2ccccc2C1.CC(C)c1cc2ccccc2[nH]1.CC(C)c1nc2ccccc2o1.CC(C)c1nsc2ccccc12
InChIInChI=1S/C12H15N.C11H13N.C10H11NO.C10H11NS.4C2H6/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)10-8-5-3-4-6-9(8)12-11-10;4*1-2/h4-7H,8H2,1-3H3;3-8,12H,1-2H3;2*3-7H,1-2H3;4*1-2H3
InChIKeyLEQNMQIPRJVUPC-UHFFFAOYSA-N
MW791.25 g/mol
LogP17.13
Rot. Bonds3

About 2-tert-butyl-3H-indole;ethane;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-indole

2-tert-butyl-3H-indole;ethane;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-indole (PubChem CID 159328271) has the molecular formula C51H74N4OS and a molecular weight of 791.25 g/mol. Its IUPAC name is 2-tert-butyl-3H-indole;ethane;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-indole.

Molecular Properties

Compound Name2-tert-butyl-3H-indole;ethane;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-indole
PubChem CID159328271
Molecular FormulaC51H74N4OS
Molecular Weight791.25 g/mol
Exact Mass790.56
IUPAC Name2-tert-butyl-3H-indole;ethane;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-indole
SMILESCC.CC.CC.CC.CC(C)(C)C1=Nc2ccccc2C1.CC(C)c1cc2ccccc2[nH]1.CC(C)c1nc2ccccc2o1.CC(C)c1nsc2ccccc12
InChIInChI=1S/C12H15N.C11H13N.C10H11NO.C10H11NS.4C2H6/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)10-8-5-3-4-6-9(8)12-11-10;4*1-2/h4-7H,8H2,1-3H3;3-8,12H,1-2H3;2*3-7H,1-2H3;4*1-2H3
InChIKeyLEQNMQIPRJVUPC-UHFFFAOYSA-N
XLogP17.13
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.25
LogP ≤ 517.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-tert-butyl-3H-indole;ethane;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-indole with MolForge

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Launch Full Analysis

Related Compounds

5-[2-[6-[2-(1,2-benzothiazol-3-yl)propyl]-2,1-benzoxazol-3-yl]propyl]-2-propan-2-yl-1,3-benzoxazole
CID 134331954
bis(2,6-ditert-butyl-3H-indole);bis(2,6-di(propan-2-yl)-1H-benzimidazole);2,6-di(propan-2-yl)-1H-indole
CID 161140157
5-methyl-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzoxazole;6-methyl-2-propan-2-yl-3H-indole;5-methyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole
CID 157101559
bis(6-tert-butyl-2-propan-2-yl-3H-indole);2,6-ditert-butyl-3H-indole;bis(2,6-di(propan-2-yl)-1H-benzimidazole);tris(2,6-di(propan-2-yl)-1H-indole)
CID 158523423
6-[2-(1,2-benzothiazol-3-yl)propyl]-3-propan-2-yl-1,2-benzoxazole
CID 155249841
N,N-diphenylaniline;ethane;2-methyl-1,3-benzoxazole;bis(2-methyl-3H-indole)
CID 163577880
2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indene;2-propan-2-yl-1H-indole;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole;2-propan-2-ylnaphthalene;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylquinoline;bis(3-propan-2-ylquinoline);6-propan-2-ylquinoline;2-propan-2-ylthiophene
CID 158834837
2-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-f][1,3]benzoxazole
CID 96619337
cumene;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;4-methyl-5-phenyl-2-propan-2-yl-1,3-thiazole;2-methylpropane;1-methyl-2-propan-2-ylbenzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-indole;3-propan-2-yl-1H-indole;3-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;2-propan-2-ylquinoline;3-propan-2-ylquinoline;bis(pyridine)
CID 158117089
[1,3-benzoxazol-2-yl(trimethylsilyl)methyl]-trimethylsilane
CID 58835908
2-(1H-indol-2-yl)propanal
CID 88965178
5-piperidin-4-yloxy-2-propan-2-yl-1,3-benzoxazole
CID 117098143

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3H-indole;ethane;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-indole?
The IUPAC name of 2-tert-butyl-3H-indole;ethane;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-indole (CID 159328271) is 2-tert-butyl-3H-indole;ethane;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-indole.
What is the SMILES notation for 2-tert-butyl-3H-indole;ethane;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-indole?
The canonical SMILES for 2-tert-butyl-3H-indole;ethane;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-indole is CC.CC.CC.CC.CC(C)(C)C1=Nc2ccccc2C1.CC(C)c1cc2ccccc2[nH]1.CC(C)c1nc2ccccc2o1.CC(C)c1nsc2ccccc12.
What is the InChIKey of 2-tert-butyl-3H-indole;ethane;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-indole?
The InChIKey is LEQNMQIPRJVUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C11H13N.C10H11NO.C10H11NS.4C2H6/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)10-8-5-3-4-6-9(8)12-11-10;4*1-2/h4-7H,8H2,1-3H3;3-8,12H,1-2H3;2*3-7H,1-2H3;4*1-2H3.
What are the key properties of 2-tert-butyl-3H-indole;ethane;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-indole?
2-tert-butyl-3H-indole;ethane;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-indole has a molecular weight of 791.25 g/mol, XLogP of 17.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3H-indole;ethane;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-indole is sourced from PubChem (CID 159328271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).