1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine

C57H67N13O2S — CID 158739923

IUPAC1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
SMILESc1cc2c([nH]1)CCNC2.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.c1n[nH]c2c1CCNC2.c1nc2c([nH]1)CNCC2.c1nc2c(s1)CCCC2
InChIInChI=1S/C9H11N.C8H7N.C7H10N2.C7H6N2.C7H9NS.C7H6O2.2C6H9N3/c1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-6-9-8;1-4-9-7-2-3-8-5-6(1)7;3*1-2-4-7-6(3-1)8-5-9-7;1-2-7-3-6-5(1)8-4-9-6;1-2-7-4-6-5(1)3-8-9-6/h1-4,10H,5-7H2;1-6,9H;1,4,8-9H,2-3,5H2;1-5H,(H,8,9);5H,1-4H2;1-4H,5H2;4,7H,1-3H2,(H,8,9);3,7H,1-2,4H2,(H,8,9)
InChIKeyIMDURXNHEMGONO-UHFFFAOYSA-N
MW998.32 g/mol
LogP9.27
Rot. Bonds

About 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine

1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine (PubChem CID 158739923) has the molecular formula C57H67N13O2S and a molecular weight of 998.32 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
PubChem CID158739923
Molecular FormulaC57H67N13O2S
Molecular Weight998.32 g/mol
Exact Mass997.53
IUPAC Name1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
SMILESc1cc2c([nH]1)CCNC2.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.c1n[nH]c2c1CCNC2.c1nc2c([nH]1)CNCC2.c1nc2c(s1)CCCC2
InChIInChI=1S/C9H11N.C8H7N.C7H10N2.C7H6N2.C7H9NS.C7H6O2.2C6H9N3/c1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-6-9-8;1-4-9-7-2-3-8-5-6(1)7;3*1-2-4-7-6(3-1)8-5-9-7;1-2-7-3-6-5(1)8-4-9-6;1-2-7-4-6-5(1)3-8-9-6/h1-4,10H,5-7H2;1-6,9H;1,4,8-9H,2-3,5H2;1-5H,(H,8,9);5H,1-4H2;1-4H,5H2;4,7H,1-3H2,(H,8,9);3,7H,1-2,4H2,(H,8,9)
InChIKeyIMDURXNHEMGONO-UHFFFAOYSA-N
XLogP9.27
TPSA197.09 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500998.32
LogP ≤ 59.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine with MolForge

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Related Compounds

3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;3H-indole;isoquinoline;heptadecakis(2-methylpropane);quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline
CID 157050923
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indazole
CID 157187798
3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;isoquinoline;6-methyl-1H-benzimidazole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydroquinoline
CID 157624453
6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline
CID 157759875
benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;2,4-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;methane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline
CID 157823094
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;ethane;1H-indazole;naphthalene;1,2,3,4-tetrahydronaphthalene
CID 157934637
1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;methane;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
CID 157941202
5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline
CID 158114675
benzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene
CID 158123018
1,3-benzodioxole;cumene;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;tetradecakis(2-methylpropane);propan-2-ylcyclopentane;1H-pyrazole;pyridine;pyrimidine;bis(1,2,3,4-tetrahydroquinoline);thiophene
CID 158220637
2-(1,3-dihydroisoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;N-(2-piperazin-1-ylphenyl)-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-1,3-thiazole-4-carboxamide
CID 158321757
1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;4,9-dihydro-3H-benzo[f][1,2]benzoxathiole;1,3-dihydro-2-benzofuran;2,3-dihydro-1H-isoindole;1,2-dihydroquinoline;furan;1H-imidazole;morpholine;oxolane;10H-phenoxazine;piperazine;bis(piperidine);1H-pyrazole;pyridine;pyrimidine;quinoline;1,3,4-thiadiazole;1,3-thiazole;thiolane;thiomorpholine;thiophene;1H-1,2,4-triazole
CID 158480756

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine?
The IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine (CID 158739923) is 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine is c1cc2c([nH]1)CCNC2.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.c1n[nH]c2c1CCNC2.c1nc2c([nH]1)CNCC2.c1nc2c(s1)CCCC2.
What is the InChIKey of 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine?
The InChIKey is IMDURXNHEMGONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C8H7N.C7H10N2.C7H6N2.C7H9NS.C7H6O2.2C6H9N3/c1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-6-9-8;1-4-9-7-2-3-8-5-6(1)7;3*1-2-4-7-6(3-1)8-5-9-7;1-2-7-3-6-5(1)8-4-9-6;1-2-7-4-6-5(1)3-8-9-6/h1-4,10H,5-7H2;1-6,9H;1,4,8-9H,2-3,5H2;1-5H,(H,8,9);5H,1-4H2;1-4H,5H2;4,7H,1-3H2,(H,8,9);3,7H,1-2,4H2,(H,8,9).
What are the key properties of 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine?
1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine has a molecular weight of 998.32 g/mol, XLogP of 9.27, 0 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 158739923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).