1H-benzimidazole;1,3-benzodioxole;1,3-benzoxazole;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

C117H196N8O4S — CID 158708841

IUPAC1H-benzimidazole;1,3-benzodioxole;1,3-benzoxazole;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
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCC2.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCO2.c1ccc2ocnc2c1.c1cnc2c(c1)CCC2
InChIInChI=1S/C9H10.3C8H9N.C8H8O.C8H8S.2C7H6N2.C7H5NO.C7H6O2.20C2H6/c1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-9-8(7)5-1;1-2-7-4-5-9-6-8(7)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;20*1-2/h1-2,4-5H,3,6-7H2;2,4,6H,1,3,5H2;4-6H,1-3H2;1-4,9H,5-6H2;2*1-4H,5-6H2;2*1-5H,(H,8,9);1-5H;1-4H,5H2;20*1-2H3
InChIKeyIILRFMKRNWNUPE-UHFFFAOYSA-N
MW1810.97 g/mol
LogP37.82
Rot. Bonds

About 1H-benzimidazole;1,3-benzodioxole;1,3-benzoxazole;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

1H-benzimidazole;1,3-benzodioxole;1,3-benzoxazole;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 (PubChem CID 158708841) has the molecular formula C117H196N8O4S and a molecular weight of 1810.97 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzodioxole;1,3-benzoxazole;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.

Molecular Properties

Compound Name1H-benzimidazole;1,3-benzodioxole;1,3-benzoxazole;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
PubChem CID158708841
Molecular FormulaC117H196N8O4S
Molecular Weight1810.97 g/mol
Exact Mass1809.51
IUPAC Name1H-benzimidazole;1,3-benzodioxole;1,3-benzoxazole;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
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCC2.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCO2.c1ccc2ocnc2c1.c1cnc2c(c1)CCC2
InChIInChI=1S/C9H10.3C8H9N.C8H8O.C8H8S.2C7H6N2.C7H5NO.C7H6O2.20C2H6/c1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-9-8(7)5-1;1-2-7-4-5-9-6-8(7)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;20*1-2/h1-2,4-5H,3,6-7H2;2,4,6H,1,3,5H2;4-6H,1-3H2;1-4,9H,5-6H2;2*1-4H,5-6H2;2*1-5H,(H,8,9);1-5H;1-4H,5H2;20*1-2H3
InChIKeyIILRFMKRNWNUPE-UHFFFAOYSA-N
XLogP37.82
TPSA148.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001810.97
LogP ≤ 537.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1H-benzimidazole;1,3-benzodioxole;1,3-benzoxazole;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 with MolForge

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Related Compounds

4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 157243093
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-5,6-dimethyl-1H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;7-tert-butyl-6-methyl-1H-indazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 157437972
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-1H-indazole;6-tert-butyl-1H-isoindole;5-tert-butyl-2-methyl-1,3-benzoxazole;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 158641726
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;bis(3-tert-butyl-1-methylindazole);tris(5-tert-butyl-1,2,3,4-tetrahydroquinoline)
CID 158766104
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;quinazoline;quinoline;quinoxaline;2,2,3,3-tetrafluoro-1,4-benzodioxine
CID 160229436
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-1H-indazole;6-tert-butyl-1H-isoindole;5-tert-butyl-2-methyl-1,3-benzoxazole;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 161505078
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 161514862
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;5-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline;methane
CID 167587651
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;methane;quinoline
CID 157072152
1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;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 157073439
benzene;1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;bis(1H-imidazole);1H-indazole;1H-indole;isoquinoline;(2-methylpropane);naphthalene;1,3,4-oxadiazole;bis(1,3-oxazole);phthalazine;pyrazine;bis(pyridine);bis(pyrimidine);bis(1H-pyrrole);quinazoline;quinoline;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thiophene;bis(1H-1,2,4-triazole)
CID 157121845
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;bicyclo[2.2.1]heptane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-benzotriazole;3,4-dihydro-2H-1,3-benzoxazine;2,3-dihydro-1H-indole;bis(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine);2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-indole;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-c]pyridazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline
CID 157140984

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1,3-benzoxazole;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?
The IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1,3-benzoxazole;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 158708841) is 1H-benzimidazole;1,3-benzodioxole;1,3-benzoxazole;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.
What is the SMILES notation for 1H-benzimidazole;1,3-benzodioxole;1,3-benzoxazole;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?
The canonical SMILES for 1H-benzimidazole;1,3-benzodioxole;1,3-benzoxazole;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 is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCC2.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCO2.c1ccc2ocnc2c1.c1cnc2c(c1)CCC2.
What is the InChIKey of 1H-benzimidazole;1,3-benzodioxole;1,3-benzoxazole;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?
The InChIKey is IILRFMKRNWNUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.3C8H9N.C8H8O.C8H8S.2C7H6N2.C7H5NO.C7H6O2.20C2H6/c1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-9-8(7)5-1;1-2-7-4-5-9-6-8(7)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;20*1-2/h1-2,4-5H,3,6-7H2;2,4,6H,1,3,5H2;4-6H,1-3H2;1-4,9H,5-6H2;2*1-4H,5-6H2;2*1-5H,(H,8,9);1-5H;1-4H,5H2;20*1-2H3.
What are the key properties of 1H-benzimidazole;1,3-benzodioxole;1,3-benzoxazole;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?
1H-benzimidazole;1,3-benzodioxole;1,3-benzoxazole;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 has a molecular weight of 1810.97 g/mol, XLogP of 37.82, 0 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzodioxole;1,3-benzoxazole;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 is sourced from PubChem (CID 158708841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).