1H-benzimidazole;3H-1-benzofuran-2-one;3H-1-benzothiophen-2-one;1,3-dihydroinden-2-one;1,3-dihydroindol-2-one;3,4-dihydro-1H-naphthalen-2-one;3H-indazole;1H-indene;1H-isoindole;decakis(2-methylpropane);2-(trifluoromethyl)-1H-indole

C123H170F3N7O6S — CID 158534067

IUPAC1H-benzimidazole;3H-1-benzofuran-2-one;3H-1-benzothiophen-2-one;1,3-dihydroinden-2-one;1,3-dihydroindol-2-one;3,4-dihydro-1H-naphthalen-2-one;3H-indazole;1H-indene;1H-isoindole;decakis(2-methylpropane);2-(trifluoromethyl)-1H-indole
SMILESC1=Cc2ccccc2C1.C1=NCc2ccccc21.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.FC(F)(F)c1cc2ccccc2[nH]1.O=C1CCc2ccccc2C1.O=C1Cc2ccccc2C1.O=C1Cc2ccccc2N1.O=C1Cc2ccccc2O1.O=C1Cc2ccccc2S1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CN=N2
InChIInChI=1S/C10H10O.C9H6F3N.C9H8O.C9H8.C8H7NO.C8H7N.C8H6O2.C8H6OS.2C7H6N2.10C4H10/c11-10-6-5-8-3-1-2-4-9(8)7-10;10-9(11,12)8-5-6-3-1-2-4-7(6)13-8;10-9-5-7-3-1-2-4-8(7)6-9;1-2-5-9-7-3-6-8(9)4-1;10-8-5-6-3-1-2-4-7(6)9-8;1-2-4-8-6-9-5-7(8)3-1;2*9-8-5-6-3-1-2-4-7(6)10-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;10*1-4(2)3/h1-4H,5-7H2;1-5,13H;1-4H,5-6H2;1-6H,7H2;1-4H,5H2,(H,9,10);1-5H,6H2;2*1-4H,5H2;1-5H,(H,8,9);1-4H,5H2;10*4H,1-3H3
InChIKeyHNSOGMFGXLWGPI-UHFFFAOYSA-N
MW1931.82 g/mol
LogP34.82
Rot. Bonds

About 1H-benzimidazole;3H-1-benzofuran-2-one;3H-1-benzothiophen-2-one;1,3-dihydroinden-2-one;1,3-dihydroindol-2-one;3,4-dihydro-1H-naphthalen-2-one;3H-indazole;1H-indene;1H-isoindole;decakis(2-methylpropane);2-(trifluoromethyl)-1H-indole

1H-benzimidazole;3H-1-benzofuran-2-one;3H-1-benzothiophen-2-one;1,3-dihydroinden-2-one;1,3-dihydroindol-2-one;3,4-dihydro-1H-naphthalen-2-one;3H-indazole;1H-indene;1H-isoindole;decakis(2-methylpropane);2-(trifluoromethyl)-1H-indole (PubChem CID 158534067) has the molecular formula C123H170F3N7O6S and a molecular weight of 1931.82 g/mol. Its IUPAC name is 1H-benzimidazole;3H-1-benzofuran-2-one;3H-1-benzothiophen-2-one;1,3-dihydroinden-2-one;1,3-dihydroindol-2-one;3,4-dihydro-1H-naphthalen-2-one;3H-indazole;1H-indene;1H-isoindole;decakis(2-methylpropane);2-(trifluoromethyl)-1H-indole.

Molecular Properties

Compound Name1H-benzimidazole;3H-1-benzofuran-2-one;3H-1-benzothiophen-2-one;1,3-dihydroinden-2-one;1,3-dihydroindol-2-one;3,4-dihydro-1H-naphthalen-2-one;3H-indazole;1H-indene;1H-isoindole;decakis(2-methylpropane);2-(trifluoromethyl)-1H-indole
PubChem CID158534067
Molecular FormulaC123H170F3N7O6S
Molecular Weight1931.82 g/mol
Exact Mass1930.29
IUPAC Name1H-benzimidazole;3H-1-benzofuran-2-one;3H-1-benzothiophen-2-one;1,3-dihydroinden-2-one;1,3-dihydroindol-2-one;3,4-dihydro-1H-naphthalen-2-one;3H-indazole;1H-indene;1H-isoindole;decakis(2-methylpropane);2-(trifluoromethyl)-1H-indole
SMILESC1=Cc2ccccc2C1.C1=NCc2ccccc21.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.FC(F)(F)c1cc2ccccc2[nH]1.O=C1CCc2ccccc2C1.O=C1Cc2ccccc2C1.O=C1Cc2ccccc2N1.O=C1Cc2ccccc2O1.O=C1Cc2ccccc2S1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CN=N2
InChIInChI=1S/C10H10O.C9H6F3N.C9H8O.C9H8.C8H7NO.C8H7N.C8H6O2.C8H6OS.2C7H6N2.10C4H10/c11-10-6-5-8-3-1-2-4-9(8)7-10;10-9(11,12)8-5-6-3-1-2-4-7(6)13-8;10-9-5-7-3-1-2-4-8(7)6-9;1-2-5-9-7-3-6-8(9)4-1;10-8-5-6-3-1-2-4-7(6)9-8;1-2-4-8-6-9-5-7(8)3-1;2*9-8-5-6-3-1-2-4-7(6)10-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;10*1-4(2)3/h1-4H,5-7H2;1-5,13H;1-4H,5-6H2;1-6H,7H2;1-4H,5H2,(H,9,10);1-5H,6H2;2*1-4H,5H2;1-5H,(H,8,9);1-4H,5H2;10*4H,1-3H3
InChIKeyHNSOGMFGXLWGPI-UHFFFAOYSA-N
XLogP34.82
TPSA188.16 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001931.82
LogP ≤ 534.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 1H-benzimidazole;3H-1-benzofuran-2-one;3H-1-benzothiophen-2-one;1,3-dihydroinden-2-one;1,3-dihydroindol-2-one;3,4-dihydro-1H-naphthalen-2-one;3H-indazole;1H-indene;1H-isoindole;decakis(2-methylpropane);2-(trifluoromethyl)-1H-indole with MolForge

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Related Compounds

acenaphthylene;benzene;1H-benzimidazole;9H-carbazole;1,2-dihydroacenaphthylene;1,2-dihydrobenzo[cd]indole;2,3-dihydro-1H-benzo[de]isoquinoline;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;dodecakis(2,2-dimethylpropane);ethane;9H-fluorene;1H-indene;1H-isoindole;tris(2-methylpropane);naphthalene;quinoline;tricyclo[5.3.1.03,11]undeca-1(10),3,5,7(11),8-pentaene
CID 167568097
1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;ethane;1H-indene;1H-isoindole
CID 160744488
1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene
CID 159812743
cyclopenta-1,3-diene;ethane;3H-indazole;1H-indene;1H-isoindole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;quinoxaline;2H-triazole
CID 157381332
1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;7aH-pyrrolo[3,2-d]pyrimidine;2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine;3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one;3H-1-benzofuran-2-one;bis(1,3-benzoxazole);3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;1,3-dihydroinden-2-one;5H-indeno[1,2-b]pyridine;3H-indole;1H-isoindole;(2-methylpropane);1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;bis(pyridine);pyrimidine;quinoline;1H-quinolin-2-one;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;1,3-thiazole;4H-triazole
CID 158531578
acridine;phenazine;phenoxathiine;9H-xanthene
CID 159809613
10,12-dihydrobenzo[b][1,6]benzothiazocin-11-one
CID 13112891
1,3-dihydroinden-2-one;ethane;1H-indene;methanol
CID 158820354
1,3-dihydroindol-2-one;trihydrochloride
CID 66960013
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;quinoline
CID 158886677
1,3-dihydroindol-2-one;ethane
CID 54350510
5-[2-[[(1R)-1-phenylethyl]amino]-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one
CID 9343382

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;3H-1-benzofuran-2-one;3H-1-benzothiophen-2-one;1,3-dihydroinden-2-one;1,3-dihydroindol-2-one;3,4-dihydro-1H-naphthalen-2-one;3H-indazole;1H-indene;1H-isoindole;decakis(2-methylpropane);2-(trifluoromethyl)-1H-indole?
The IUPAC name of 1H-benzimidazole;3H-1-benzofuran-2-one;3H-1-benzothiophen-2-one;1,3-dihydroinden-2-one;1,3-dihydroindol-2-one;3,4-dihydro-1H-naphthalen-2-one;3H-indazole;1H-indene;1H-isoindole;decakis(2-methylpropane);2-(trifluoromethyl)-1H-indole (CID 158534067) is 1H-benzimidazole;3H-1-benzofuran-2-one;3H-1-benzothiophen-2-one;1,3-dihydroinden-2-one;1,3-dihydroindol-2-one;3,4-dihydro-1H-naphthalen-2-one;3H-indazole;1H-indene;1H-isoindole;decakis(2-methylpropane);2-(trifluoromethyl)-1H-indole.
What is the SMILES notation for 1H-benzimidazole;3H-1-benzofuran-2-one;3H-1-benzothiophen-2-one;1,3-dihydroinden-2-one;1,3-dihydroindol-2-one;3,4-dihydro-1H-naphthalen-2-one;3H-indazole;1H-indene;1H-isoindole;decakis(2-methylpropane);2-(trifluoromethyl)-1H-indole?
The canonical SMILES for 1H-benzimidazole;3H-1-benzofuran-2-one;3H-1-benzothiophen-2-one;1,3-dihydroinden-2-one;1,3-dihydroindol-2-one;3,4-dihydro-1H-naphthalen-2-one;3H-indazole;1H-indene;1H-isoindole;decakis(2-methylpropane);2-(trifluoromethyl)-1H-indole is C1=Cc2ccccc2C1.C1=NCc2ccccc21.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.FC(F)(F)c1cc2ccccc2[nH]1.O=C1CCc2ccccc2C1.O=C1Cc2ccccc2C1.O=C1Cc2ccccc2N1.O=C1Cc2ccccc2O1.O=C1Cc2ccccc2S1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CN=N2.
What is the InChIKey of 1H-benzimidazole;3H-1-benzofuran-2-one;3H-1-benzothiophen-2-one;1,3-dihydroinden-2-one;1,3-dihydroindol-2-one;3,4-dihydro-1H-naphthalen-2-one;3H-indazole;1H-indene;1H-isoindole;decakis(2-methylpropane);2-(trifluoromethyl)-1H-indole?
The InChIKey is HNSOGMFGXLWGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O.C9H6F3N.C9H8O.C9H8.C8H7NO.C8H7N.C8H6O2.C8H6OS.2C7H6N2.10C4H10/c11-10-6-5-8-3-1-2-4-9(8)7-10;10-9(11,12)8-5-6-3-1-2-4-7(6)13-8;10-9-5-7-3-1-2-4-8(7)6-9;1-2-5-9-7-3-6-8(9)4-1;10-8-5-6-3-1-2-4-7(6)9-8;1-2-4-8-6-9-5-7(8)3-1;2*9-8-5-6-3-1-2-4-7(6)10-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;10*1-4(2)3/h1-4H,5-7H2;1-5,13H;1-4H,5-6H2;1-6H,7H2;1-4H,5H2,(H,9,10);1-5H,6H2;2*1-4H,5H2;1-5H,(H,8,9);1-4H,5H2;10*4H,1-3H3.
What are the key properties of 1H-benzimidazole;3H-1-benzofuran-2-one;3H-1-benzothiophen-2-one;1,3-dihydroinden-2-one;1,3-dihydroindol-2-one;3,4-dihydro-1H-naphthalen-2-one;3H-indazole;1H-indene;1H-isoindole;decakis(2-methylpropane);2-(trifluoromethyl)-1H-indole?
1H-benzimidazole;3H-1-benzofuran-2-one;3H-1-benzothiophen-2-one;1,3-dihydroinden-2-one;1,3-dihydroindol-2-one;3,4-dihydro-1H-naphthalen-2-one;3H-indazole;1H-indene;1H-isoindole;decakis(2-methylpropane);2-(trifluoromethyl)-1H-indole has a molecular weight of 1931.82 g/mol, XLogP of 34.82, 0 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;3H-1-benzofuran-2-one;3H-1-benzothiophen-2-one;1,3-dihydroinden-2-one;1,3-dihydroindol-2-one;3,4-dihydro-1H-naphthalen-2-one;3H-indazole;1H-indene;1H-isoindole;decakis(2-methylpropane);2-(trifluoromethyl)-1H-indole is sourced from PubChem (CID 158534067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).