3-butylbenzimidazole-5-carbonitrile;1-butyl-6-chloroindole;1-butyl-6-fluorobenzimidazole;6-chloro-1-propylindole;6-fluoro-1-propylbenzimidazole;1H-indole-6-carbonitrile;pentane;1-propylbenzimidazole;1-propylindole-6-carbonitrile

C92H105Cl2F2N15 — CID 159700921

IUPAC3-butylbenzimidazole-5-carbonitrile;1-butyl-6-chloroindole;1-butyl-6-fluorobenzimidazole;6-chloro-1-propylindole;6-fluoro-1-propylbenzimidazole;1H-indole-6-carbonitrile;pentane;1-propylbenzimidazole;1-propylindole-6-carbonitrile
SMILESCCCCC.CCCCn1ccc2ccc(Cl)cc21.CCCCn1cnc2ccc(C#N)cc21.CCCCn1cnc2ccc(F)cc21.CCCn1ccc2ccc(C#N)cc21.CCCn1ccc2ccc(Cl)cc21.CCCn1cnc2ccc(F)cc21.CCCn1cnc2ccccc21.N#Cc1ccc2cc[nH]c2c1
InChIInChI=1S/C12H14ClN.C12H13N3.C12H12N2.C11H12ClN.C11H13FN2.C10H11FN2.C10H12N2.C9H6N2.C5H12/c1-2-3-7-14-8-6-10-4-5-11(13)9-12(10)14;1-2-3-6-15-9-14-11-5-4-10(8-13)7-12(11)15;1-2-6-14-7-5-11-4-3-10(9-13)8-12(11)14;1-2-6-13-7-5-9-3-4-10(12)8-11(9)13;1-2-3-6-14-8-13-10-5-4-9(12)7-11(10)14;1-2-5-13-7-12-9-4-3-8(11)6-10(9)13;1-2-7-12-8-11-9-5-3-4-6-10(9)12;10-6-7-1-2-8-3-4-11-9(8)5-7;1-3-5-4-2/h4-6,8-9H,2-3,7H2,1H3;4-5,7,9H,2-3,6H2,1H3;3-5,7-8H,2,6H2,1H3;3-5,7-8H,2,6H2,1H3;4-5,7-8H,2-3,6H2,1H3;3-4,6-7H,2,5H2,1H3;3-6,8H,2,7H2,1H3;1-5,11H;3-5H2,1-2H3
InChIKeyHIVHPRIDAVLEGE-UHFFFAOYSA-N
MW1529.86 g/mol
LogP25.67
Rot. Bonds19

About 3-butylbenzimidazole-5-carbonitrile;1-butyl-6-chloroindole;1-butyl-6-fluorobenzimidazole;6-chloro-1-propylindole;6-fluoro-1-propylbenzimidazole;1H-indole-6-carbonitrile;pentane;1-propylbenzimidazole;1-propylindole-6-carbonitrile

3-butylbenzimidazole-5-carbonitrile;1-butyl-6-chloroindole;1-butyl-6-fluorobenzimidazole;6-chloro-1-propylindole;6-fluoro-1-propylbenzimidazole;1H-indole-6-carbonitrile;pentane;1-propylbenzimidazole;1-propylindole-6-carbonitrile (PubChem CID 159700921) has the molecular formula C92H105Cl2F2N15 and a molecular weight of 1529.86 g/mol. Its IUPAC name is 3-butylbenzimidazole-5-carbonitrile;1-butyl-6-chloroindole;1-butyl-6-fluorobenzimidazole;6-chloro-1-propylindole;6-fluoro-1-propylbenzimidazole;1H-indole-6-carbonitrile;pentane;1-propylbenzimidazole;1-propylindole-6-carbonitrile.

Molecular Properties

Compound Name3-butylbenzimidazole-5-carbonitrile;1-butyl-6-chloroindole;1-butyl-6-fluorobenzimidazole;6-chloro-1-propylindole;6-fluoro-1-propylbenzimidazole;1H-indole-6-carbonitrile;pentane;1-propylbenzimidazole;1-propylindole-6-carbonitrile
PubChem CID159700921
Molecular FormulaC92H105Cl2F2N15
Molecular Weight1529.86 g/mol
Exact Mass1527.80
IUPAC Name3-butylbenzimidazole-5-carbonitrile;1-butyl-6-chloroindole;1-butyl-6-fluorobenzimidazole;6-chloro-1-propylindole;6-fluoro-1-propylbenzimidazole;1H-indole-6-carbonitrile;pentane;1-propylbenzimidazole;1-propylindole-6-carbonitrile
SMILESCCCCC.CCCCn1ccc2ccc(Cl)cc21.CCCCn1cnc2ccc(C#N)cc21.CCCCn1cnc2ccc(F)cc21.CCCn1ccc2ccc(C#N)cc21.CCCn1ccc2ccc(Cl)cc21.CCCn1cnc2ccc(F)cc21.CCCn1cnc2ccccc21.N#Cc1ccc2cc[nH]c2c1
InChIInChI=1S/C12H14ClN.C12H13N3.C12H12N2.C11H12ClN.C11H13FN2.C10H11FN2.C10H12N2.C9H6N2.C5H12/c1-2-3-7-14-8-6-10-4-5-11(13)9-12(10)14;1-2-3-6-15-9-14-11-5-4-10(8-13)7-12(11)15;1-2-6-14-7-5-11-4-3-10(9-13)8-12(11)14;1-2-6-13-7-5-9-3-4-10(12)8-11(9)13;1-2-3-6-14-8-13-10-5-4-9(12)7-11(10)14;1-2-5-13-7-12-9-4-3-8(11)6-10(9)13;1-2-7-12-8-11-9-5-3-4-6-10(9)12;10-6-7-1-2-8-3-4-11-9(8)5-7;1-3-5-4-2/h4-6,8-9H,2-3,7H2,1H3;4-5,7,9H,2-3,6H2,1H3;3-5,7-8H,2,6H2,1H3;3-5,7-8H,2,6H2,1H3;4-5,7-8H,2-3,6H2,1H3;3-4,6-7H,2,5H2,1H3;3-6,8H,2,7H2,1H3;1-5,11H;3-5H2,1-2H3
InChIKeyHIVHPRIDAVLEGE-UHFFFAOYSA-N
XLogP25.67
TPSA173.23 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001529.86
LogP ≤ 525.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 3-butylbenzimidazole-5-carbonitrile;1-butyl-6-chloroindole;1-butyl-6-fluorobenzimidazole;6-chloro-1-propylindole;6-fluoro-1-propylbenzimidazole;1H-indole-6-carbonitrile;pentane;1-propylbenzimidazole;1-propylindole-6-carbonitrile with MolForge

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Related Compounds

1-[(2-chlorophenyl)methyl]-2-(1H-indol-5-ylmethylamino)benzimidazole-5-carbonitrile
CID 145984322
1-[(2-chlorophenyl)methyl]-2-[2-(1H-indol-3-yl)ethylamino]benzimidazole-5-carbonitrile
CID 145984768
1-[(2-chlorophenyl)methyl]-2-(1H-indol-6-ylmethylamino)benzimidazole-5-carbonitrile
CID 145982804
N-(3-chloro-4-fluorophenyl)-3-[2-(7-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-yl]-1H-benzimidazol-3-ium-2-amine
CID 123831496
N-(3-chloro-4-fluorophenyl)-4-[3-[1-(4-chlorophenyl)ethylideneamino]-1H-indol-7-yl]-1H-benzimidazol-2-amine
CID 123839049
5-(4-chloro-3-fluorophenyl)-4-[2-[1-[3-[2-[[5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-2-oxoimidazolidin-4-ylidene]amino]ethyl]-1H-indol-6-yl]indol-3-yl]ethylimino]-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one
CID 143667519
N-methyl-1-(1,5,6,7-tetramethylindol-4-yl)-1-(4,5,6-trimethyl-1H-inden-2-yl)ethanamine;N-methyl-1-(4,5,6-trimethyl-1H-inden-2-yl)-1-(5,6,7-trimethyl-1H-indol-4-yl)ethanamine;1-(1,5,6,7-tetramethylindol-4-yl)-1-(4,5,6-trimethyl-1H-inden-2-yl)ethanamine;4,5,6-trimethyl-2-[1,1,1-trifluoro-2-(1,5,6,7-tetramethylindol-4-yl)propan-2-yl]-1H-benzimidazole
CID 157855462
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(1,1-difluoroethyl)-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-fluoro-4-methyl-1H-benzimidazol-2-amine;bis(N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine)
CID 158583131
N-benzyl-7-chloro-1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-amine;N-benzyl-1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-amine;7-chloro-N-decyl-1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-amine;7-chloro-N-(4-phenylphenyl)-1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-amine;N-decyl-1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-amine
CID 158666141
2-(5-chloro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2-(6-chloro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;2-(2-cyclopropyl-6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carbonitrile;6-(2,6-dimethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;N-[4-(trifluoromethyl)phenyl]-6-(2,4,5-trimethylimidazol-1-yl)pyrazin-2-amine
CID 160639516
3-[2-amino-2-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethyl]benzonitrile;2-(4-chlorophenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;2-(3,4-difluorophenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;2-(3-methylphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;(1R)-2-phenyl-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;(1R)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 160808454
2-amino-5-tert-butylpyridine-3-carbonitrile;5-tert-butyl-6-chloro-1H-indole;5-tert-butyl-2-(3,3-difluorobutyl)pyridine;5-tert-butyl-6,7-difluoro-1H-indene;5-tert-butyl-7-fluoro-1H-indole;1-tert-butyl-2-methylbenzene;4-tert-butyl-2-methylidene-1,3-dihydroindene;4-tert-butyl-6-methyl-1H-indole;5-tert-butyl-3-methyl-1H-indole;5-tert-butyl-6-methyl-1H-indole;4-tert-butyl-3-methyl-1H-isoindole;4-tert-butyl-3-methyl-2-methylidene-1H-benzimidazole;4-tert-butyl-5-methylpyridin-2-amine;tetrakis(5-tert-butyl-3-methylpyridin-2-amine)
CID 167636951

Frequently Asked Questions

What is the IUPAC name of 3-butylbenzimidazole-5-carbonitrile;1-butyl-6-chloroindole;1-butyl-6-fluorobenzimidazole;6-chloro-1-propylindole;6-fluoro-1-propylbenzimidazole;1H-indole-6-carbonitrile;pentane;1-propylbenzimidazole;1-propylindole-6-carbonitrile?
The IUPAC name of 3-butylbenzimidazole-5-carbonitrile;1-butyl-6-chloroindole;1-butyl-6-fluorobenzimidazole;6-chloro-1-propylindole;6-fluoro-1-propylbenzimidazole;1H-indole-6-carbonitrile;pentane;1-propylbenzimidazole;1-propylindole-6-carbonitrile (CID 159700921) is 3-butylbenzimidazole-5-carbonitrile;1-butyl-6-chloroindole;1-butyl-6-fluorobenzimidazole;6-chloro-1-propylindole;6-fluoro-1-propylbenzimidazole;1H-indole-6-carbonitrile;pentane;1-propylbenzimidazole;1-propylindole-6-carbonitrile.
What is the SMILES notation for 3-butylbenzimidazole-5-carbonitrile;1-butyl-6-chloroindole;1-butyl-6-fluorobenzimidazole;6-chloro-1-propylindole;6-fluoro-1-propylbenzimidazole;1H-indole-6-carbonitrile;pentane;1-propylbenzimidazole;1-propylindole-6-carbonitrile?
The canonical SMILES for 3-butylbenzimidazole-5-carbonitrile;1-butyl-6-chloroindole;1-butyl-6-fluorobenzimidazole;6-chloro-1-propylindole;6-fluoro-1-propylbenzimidazole;1H-indole-6-carbonitrile;pentane;1-propylbenzimidazole;1-propylindole-6-carbonitrile is CCCCC.CCCCn1ccc2ccc(Cl)cc21.CCCCn1cnc2ccc(C#N)cc21.CCCCn1cnc2ccc(F)cc21.CCCn1ccc2ccc(C#N)cc21.CCCn1ccc2ccc(Cl)cc21.CCCn1cnc2ccc(F)cc21.CCCn1cnc2ccccc21.N#Cc1ccc2cc[nH]c2c1.
What is the InChIKey of 3-butylbenzimidazole-5-carbonitrile;1-butyl-6-chloroindole;1-butyl-6-fluorobenzimidazole;6-chloro-1-propylindole;6-fluoro-1-propylbenzimidazole;1H-indole-6-carbonitrile;pentane;1-propylbenzimidazole;1-propylindole-6-carbonitrile?
The InChIKey is HIVHPRIDAVLEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN.C12H13N3.C12H12N2.C11H12ClN.C11H13FN2.C10H11FN2.C10H12N2.C9H6N2.C5H12/c1-2-3-7-14-8-6-10-4-5-11(13)9-12(10)14;1-2-3-6-15-9-14-11-5-4-10(8-13)7-12(11)15;1-2-6-14-7-5-11-4-3-10(9-13)8-12(11)14;1-2-6-13-7-5-9-3-4-10(12)8-11(9)13;1-2-3-6-14-8-13-10-5-4-9(12)7-11(10)14;1-2-5-13-7-12-9-4-3-8(11)6-10(9)13;1-2-7-12-8-11-9-5-3-4-6-10(9)12;10-6-7-1-2-8-3-4-11-9(8)5-7;1-3-5-4-2/h4-6,8-9H,2-3,7H2,1H3;4-5,7,9H,2-3,6H2,1H3;3-5,7-8H,2,6H2,1H3;3-5,7-8H,2,6H2,1H3;4-5,7-8H,2-3,6H2,1H3;3-4,6-7H,2,5H2,1H3;3-6,8H,2,7H2,1H3;1-5,11H;3-5H2,1-2H3.
What are the key properties of 3-butylbenzimidazole-5-carbonitrile;1-butyl-6-chloroindole;1-butyl-6-fluorobenzimidazole;6-chloro-1-propylindole;6-fluoro-1-propylbenzimidazole;1H-indole-6-carbonitrile;pentane;1-propylbenzimidazole;1-propylindole-6-carbonitrile?
3-butylbenzimidazole-5-carbonitrile;1-butyl-6-chloroindole;1-butyl-6-fluorobenzimidazole;6-chloro-1-propylindole;6-fluoro-1-propylbenzimidazole;1H-indole-6-carbonitrile;pentane;1-propylbenzimidazole;1-propylindole-6-carbonitrile has a molecular weight of 1529.86 g/mol, XLogP of 25.67, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylbenzimidazole-5-carbonitrile;1-butyl-6-chloroindole;1-butyl-6-fluorobenzimidazole;6-chloro-1-propylindole;6-fluoro-1-propylbenzimidazole;1H-indole-6-carbonitrile;pentane;1-propylbenzimidazole;1-propylindole-6-carbonitrile is sourced from PubChem (CID 159700921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).