1-propan-2-ylbenzimidazole;4-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1-benzofuran;7-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1-benzothiophene;7-propan-2-yl-1-benzothiophene;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzoxazole;1-propan-2-ylindole;6-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole

C147H167N13O4S4 — CID 158583309

IUPAC1-propan-2-ylbenzimidazole;4-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1-benzofuran;7-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1-benzothiophene;7-propan-2-yl-1-benzothiophene;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzoxazole;1-propan-2-ylindole;6-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole
SMILESCC(C)c1ccc2cc[nH]c2c1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ccsc2c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1cccc2[nH]cnc12.CC(C)c1cccc2cc[nH]c12.CC(C)c1cccc2ccoc12.CC(C)c1cccc2ccsc12.CC(C)c1cccc2ncoc12.CC(C)c1cccc2ncsc12.CC(C)n1ccc2ccccc21.CC(C)n1cnc2ccccc21
InChIInChI=1S/3C11H13N.2C11H12O.2C11H12S.3C10H12N2.2C10H11NO.2C10H11NS/c1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-9(2)12-8-7-10-5-3-4-6-11(10)12;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-4-3-5-9-10(8)12-6-11-9;1-8(2)12-7-11-9-5-3-4-6-10(9)12;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-4-3-5-9-10(8)12-6-11-9;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-4-3-5-9-10(8)12-6-11-9/h2*3-8,12H,1-2H3;3-9H,1-2H3;4*3-8H,1-2H3;2*3-7H,1-2H3,(H,11,12);3-8H,1-2H3;4*3-7H,1-2H3
InChIKeyHTNBFMAQZGTMCT-UHFFFAOYSA-N
MW2308.31 g/mol
LogP45.70
Rot. Bonds14

About 1-propan-2-ylbenzimidazole;4-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1-benzofuran;7-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1-benzothiophene;7-propan-2-yl-1-benzothiophene;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzoxazole;1-propan-2-ylindole;6-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole

1-propan-2-ylbenzimidazole;4-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1-benzofuran;7-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1-benzothiophene;7-propan-2-yl-1-benzothiophene;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzoxazole;1-propan-2-ylindole;6-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole (PubChem CID 158583309) has the molecular formula C147H167N13O4S4 and a molecular weight of 2308.31 g/mol. Its IUPAC name is 1-propan-2-ylbenzimidazole;4-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1-benzofuran;7-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1-benzothiophene;7-propan-2-yl-1-benzothiophene;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzoxazole;1-propan-2-ylindole;6-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole.

Molecular Properties

Compound Name1-propan-2-ylbenzimidazole;4-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1-benzofuran;7-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1-benzothiophene;7-propan-2-yl-1-benzothiophene;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzoxazole;1-propan-2-ylindole;6-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole
PubChem CID158583309
Molecular FormulaC147H167N13O4S4
Molecular Weight2308.31 g/mol
Exact Mass2306.21
IUPAC Name1-propan-2-ylbenzimidazole;4-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1-benzofuran;7-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1-benzothiophene;7-propan-2-yl-1-benzothiophene;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzoxazole;1-propan-2-ylindole;6-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole
SMILESCC(C)c1ccc2cc[nH]c2c1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ccsc2c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1cccc2[nH]cnc12.CC(C)c1cccc2cc[nH]c12.CC(C)c1cccc2ccoc12.CC(C)c1cccc2ccsc12.CC(C)c1cccc2ncoc12.CC(C)c1cccc2ncsc12.CC(C)n1ccc2ccccc21.CC(C)n1cnc2ccccc21
InChIInChI=1S/3C11H13N.2C11H12O.2C11H12S.3C10H12N2.2C10H11NO.2C10H11NS/c1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-9(2)12-8-7-10-5-3-4-6-11(10)12;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-4-3-5-9-10(8)12-6-11-9;1-8(2)12-7-11-9-5-3-4-6-10(9)12;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-4-3-5-9-10(8)12-6-11-9;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-4-3-5-9-10(8)12-6-11-9/h2*3-8,12H,1-2H3;3-9H,1-2H3;4*3-8H,1-2H3;2*3-7H,1-2H3,(H,11,12);3-8H,1-2H3;4*3-7H,1-2H3
InChIKeyHTNBFMAQZGTMCT-UHFFFAOYSA-N
XLogP45.70
TPSA215.81 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms168
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002308.31
LogP ≤ 545.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 1-propan-2-ylbenzimidazole;4-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1-benzofuran;7-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1-benzothiophene;7-propan-2-yl-1-benzothiophene;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzoxazole;1-propan-2-ylindole;6-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylbenzimidazole;4-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1-benzofuran;7-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1-benzothiophene;7-propan-2-yl-1-benzothiophene;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzoxazole;1-propan-2-ylindole;6-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole?
The IUPAC name of 1-propan-2-ylbenzimidazole;4-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1-benzofuran;7-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1-benzothiophene;7-propan-2-yl-1-benzothiophene;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzoxazole;1-propan-2-ylindole;6-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole (CID 158583309) is 1-propan-2-ylbenzimidazole;4-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1-benzofuran;7-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1-benzothiophene;7-propan-2-yl-1-benzothiophene;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzoxazole;1-propan-2-ylindole;6-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole.
What is the SMILES notation for 1-propan-2-ylbenzimidazole;4-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1-benzofuran;7-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1-benzothiophene;7-propan-2-yl-1-benzothiophene;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzoxazole;1-propan-2-ylindole;6-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole?
The canonical SMILES for 1-propan-2-ylbenzimidazole;4-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1-benzofuran;7-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1-benzothiophene;7-propan-2-yl-1-benzothiophene;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzoxazole;1-propan-2-ylindole;6-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole is CC(C)c1ccc2cc[nH]c2c1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ccsc2c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1cccc2[nH]cnc12.CC(C)c1cccc2cc[nH]c12.CC(C)c1cccc2ccoc12.CC(C)c1cccc2ccsc12.CC(C)c1cccc2ncoc12.CC(C)c1cccc2ncsc12.CC(C)n1ccc2ccccc21.CC(C)n1cnc2ccccc21.
What is the InChIKey of 1-propan-2-ylbenzimidazole;4-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1-benzofuran;7-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1-benzothiophene;7-propan-2-yl-1-benzothiophene;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzoxazole;1-propan-2-ylindole;6-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole?
The InChIKey is HTNBFMAQZGTMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H13N.2C11H12O.2C11H12S.3C10H12N2.2C10H11NO.2C10H11NS/c1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-9(2)12-8-7-10-5-3-4-6-11(10)12;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-4-3-5-9-10(8)12-6-11-9;1-8(2)12-7-11-9-5-3-4-6-10(9)12;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-4-3-5-9-10(8)12-6-11-9;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-4-3-5-9-10(8)12-6-11-9/h2*3-8,12H,1-2H3;3-9H,1-2H3;4*3-8H,1-2H3;2*3-7H,1-2H3,(H,11,12);3-8H,1-2H3;4*3-7H,1-2H3.
What are the key properties of 1-propan-2-ylbenzimidazole;4-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1-benzofuran;7-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1-benzothiophene;7-propan-2-yl-1-benzothiophene;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzoxazole;1-propan-2-ylindole;6-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole?
1-propan-2-ylbenzimidazole;4-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1-benzofuran;7-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1-benzothiophene;7-propan-2-yl-1-benzothiophene;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzoxazole;1-propan-2-ylindole;6-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole has a molecular weight of 2308.31 g/mol, XLogP of 45.70, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylbenzimidazole;4-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1-benzofuran;7-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1-benzothiophene;7-propan-2-yl-1-benzothiophene;6-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzoxazole;1-propan-2-ylindole;6-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole is sourced from PubChem (CID 158583309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).