4-chloro-6-propan-2-yl-1H-benzimidazole;8-chloro-6-propan-2-ylquinoline;2-methyl-6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline

C87H98Cl2N12O — CID 158028857

IUPAC4-chloro-6-propan-2-yl-1H-benzimidazole;8-chloro-6-propan-2-ylquinoline;2-methyl-6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline
SMILESCC(C)c1cc(Cl)c2nc[nH]c2c1.CC(C)c1cc(Cl)c2ncccc2c1.CC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc2ncccc2c1.CC(C)c1ccc2nccnc2c1.CC(C)c1ccc2ocnc2c1.Cc1nc2ccc(C(C)C)cc2[nH]1
InChIInChI=1S/C12H12ClN.C12H13N.C11H14N2.C11H12N2.C11H13N.C10H11ClN2.C10H12N2.C10H11NO/c1-8(2)10-6-9-4-3-5-14-12(9)11(13)7-10;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-7(2)9-4-5-10-11(6-9)13-8(3)12-10;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-6(2)7-3-8(11)10-9(4-7)12-5-13-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-3-4-10-9(5-8)11-6-12-10/h3-8H,1-2H3;3-9H,1-2H3;4-7H,1-3H3,(H,12,13);3-8H,1-2H3;3-8,12H,1-2H3;3-6H,1-2H3,(H,12,13);3-7H,1-2H3,(H,11,12);3-7H,1-2H3
InChIKeyFGYBCSNPQPDHJE-UHFFFAOYSA-N
MW1398.73 g/mol
LogP25.39
Rot. Bonds8

About 4-chloro-6-propan-2-yl-1H-benzimidazole;8-chloro-6-propan-2-ylquinoline;2-methyl-6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline

4-chloro-6-propan-2-yl-1H-benzimidazole;8-chloro-6-propan-2-ylquinoline;2-methyl-6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline (PubChem CID 158028857) has the molecular formula C87H98Cl2N12O and a molecular weight of 1398.73 g/mol. Its IUPAC name is 4-chloro-6-propan-2-yl-1H-benzimidazole;8-chloro-6-propan-2-ylquinoline;2-methyl-6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline.

Molecular Properties

Compound Name4-chloro-6-propan-2-yl-1H-benzimidazole;8-chloro-6-propan-2-ylquinoline;2-methyl-6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline
PubChem CID158028857
Molecular FormulaC87H98Cl2N12O
Molecular Weight1398.73 g/mol
Exact Mass1396.74
IUPAC Name4-chloro-6-propan-2-yl-1H-benzimidazole;8-chloro-6-propan-2-ylquinoline;2-methyl-6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline
SMILESCC(C)c1cc(Cl)c2nc[nH]c2c1.CC(C)c1cc(Cl)c2ncccc2c1.CC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc2ncccc2c1.CC(C)c1ccc2nccnc2c1.CC(C)c1ccc2ocnc2c1.Cc1nc2ccc(C(C)C)cc2[nH]1
InChIInChI=1S/C12H12ClN.C12H13N.C11H14N2.C11H12N2.C11H13N.C10H11ClN2.C10H12N2.C10H11NO/c1-8(2)10-6-9-4-3-5-14-12(9)11(13)7-10;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-7(2)9-4-5-10-11(6-9)13-8(3)12-10;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-6(2)7-3-8(11)10-9(4-7)12-5-13-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-3-4-10-9(5-8)11-6-12-10/h3-8H,1-2H3;3-9H,1-2H3;4-7H,1-3H3,(H,12,13);3-8H,1-2H3;3-8,12H,1-2H3;3-6H,1-2H3,(H,12,13);3-7H,1-2H3,(H,11,12);3-7H,1-2H3
InChIKeyFGYBCSNPQPDHJE-UHFFFAOYSA-N
XLogP25.39
TPSA179.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001398.73
LogP ≤ 525.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-chloro-6-propan-2-yl-1H-benzimidazole;8-chloro-6-propan-2-ylquinoline;2-methyl-6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline with MolForge

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Related Compounds

N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1,3-benzoxazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,6-dimethyl-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-phenyl-1,3-oxazol-2-amine
CID 159419603
2,6-ditert-butyl-1H-benzimidazole;2,5-ditert-butyl-1,3-benzoxazole;2,5-ditert-butyl-1H-indene;3,5-ditert-butyl-1H-indene;3,6-ditert-butyl-1H-indene;1,6-ditert-butylindole;2-(2,6-ditert-butylindol-1-yl)-N,N-dimethylethanamine;2,6-ditert-butyl-1-methyl-2,3-dihydroindole;2,6-ditert-butyl-1-methylindole
CID 157100647
methane;2-methylidene-4-propan-2-yl-1,3-dihydroindole;4-propan-2-yl-1H-benzimidazole;4-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-1H-indole;bis(4-propan-2-yl-1H-indole);7-propan-2-yl-1H-indole;8-propan-2-yl-2H-naphthalen-1-one;4-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;5-propan-2-yl-3H-quinolin-4-one;8-propan-2-yl-3H-quinolin-4-one
CID 157870120
6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-fluoro-1H-indole;4-tert-butyl-3-methyl-1H-indole;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5,6-ditert-butyl-1H-indole;3-propan-2-ylisoquinoline
CID 158684939
6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;3-tert-butylisoquinoline;4-tert-butyl-3-methyl-1H-indole;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5,6-ditert-butyl-1H-indole
CID 158903423
6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-fluoro-1H-indole;3-tert-butylisoquinoline;4-tert-butyl-3-methyl-1H-indole;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5,6-ditert-butyl-1H-indole
CID 159209404
2-tert-butyl-1H-benzimidazole;4-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzoxazole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;7-tert-butyl-1H-imidazo[4,5-b]pyridine;1-tert-butylimidazo[4,5-c]pyridine;6-tert-butyl-3H-imidazo[4,5-c]pyridine;2-tert-butyl-1H-indole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butyl-7H-purine;9-tert-butylpurine;methane
CID 159524334
6-(1,3-benzoxazol-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-3H-benzimidazol-5-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one;7-(5-methylfuran-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one;7-(3-methylpyrazol-1-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one
CID 159985034
6-tert-butyl-5-chloro-1H-indole;3-tert-butylisoquinoline;4-tert-butyl-3-methyl-1H-indole;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5-tert-butyl-2-phenyl-1,3-benzoxazole;7-tert-butyl-2,3,4,9-tetrahydro-1H-carbazole
CID 160181555
6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-fluoro-1H-indole;3-tert-butylisoquinoline;4-tert-butyl-3-methyl-1H-indole;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5-tert-butyl-2-phenyl-1,3-benzoxazole
CID 160321588
6-(1,3-benzoxazol-5-yl)-7-phenyl-1H-1,8-naphthyridin-4-one;6-(7-chloro-3H-benzimidazol-5-yl)-7-phenyl-1H-1,8-naphthyridin-2-one;6-(7-chloro-3H-benzimidazol-5-yl)-7-phenyl-1H-1,8-naphthyridin-4-one;6-(1-methylbenzimidazol-5-yl)-7-phenyl-1H-1,8-naphthyridin-4-one;6-(8-methylquinolin-6-yl)-7-phenyl-1H-1,8-naphthyridin-4-one;7-pyridin-4-yl-6-quinolin-6-yl-1H-1,8-naphthyridin-4-one
CID 160324383
3-tert-butylisoquinoline;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5-tert-butyl-2-phenyl-1,3-benzoxazole;7-tert-butyl-2,3,4,9-tetrahydro-1H-carbazole
CID 160337040

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-propan-2-yl-1H-benzimidazole;8-chloro-6-propan-2-ylquinoline;2-methyl-6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline?
The IUPAC name of 4-chloro-6-propan-2-yl-1H-benzimidazole;8-chloro-6-propan-2-ylquinoline;2-methyl-6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline (CID 158028857) is 4-chloro-6-propan-2-yl-1H-benzimidazole;8-chloro-6-propan-2-ylquinoline;2-methyl-6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline.
What is the SMILES notation for 4-chloro-6-propan-2-yl-1H-benzimidazole;8-chloro-6-propan-2-ylquinoline;2-methyl-6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline?
The canonical SMILES for 4-chloro-6-propan-2-yl-1H-benzimidazole;8-chloro-6-propan-2-ylquinoline;2-methyl-6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline is CC(C)c1cc(Cl)c2nc[nH]c2c1.CC(C)c1cc(Cl)c2ncccc2c1.CC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc2ncccc2c1.CC(C)c1ccc2nccnc2c1.CC(C)c1ccc2ocnc2c1.Cc1nc2ccc(C(C)C)cc2[nH]1.
What is the InChIKey of 4-chloro-6-propan-2-yl-1H-benzimidazole;8-chloro-6-propan-2-ylquinoline;2-methyl-6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline?
The InChIKey is FGYBCSNPQPDHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN.C12H13N.C11H14N2.C11H12N2.C11H13N.C10H11ClN2.C10H12N2.C10H11NO/c1-8(2)10-6-9-4-3-5-14-12(9)11(13)7-10;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-7(2)9-4-5-10-11(6-9)13-8(3)12-10;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-6(2)7-3-8(11)10-9(4-7)12-5-13-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-3-4-10-9(5-8)11-6-12-10/h3-8H,1-2H3;3-9H,1-2H3;4-7H,1-3H3,(H,12,13);3-8H,1-2H3;3-8,12H,1-2H3;3-6H,1-2H3,(H,12,13);3-7H,1-2H3,(H,11,12);3-7H,1-2H3.
What are the key properties of 4-chloro-6-propan-2-yl-1H-benzimidazole;8-chloro-6-propan-2-ylquinoline;2-methyl-6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline?
4-chloro-6-propan-2-yl-1H-benzimidazole;8-chloro-6-propan-2-ylquinoline;2-methyl-6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline has a molecular weight of 1398.73 g/mol, XLogP of 25.39, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-propan-2-yl-1H-benzimidazole;8-chloro-6-propan-2-ylquinoline;2-methyl-6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline is sourced from PubChem (CID 158028857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).