2,3-dimethylfuran;2,3-dimethyl-1-phenylpyrrole;3,4-dimethyl-1-phenylpyrrole;2,3-dimethylthiophene;1,2,5,5-tetramethylcyclopenta-1,3-diene;2,3,5,5-tetramethylcyclopenta-1,3-diene;1,2,3-trimethylindole

C65H83N3OS — CID 158083710

IUPAC2,3-dimethylfuran;2,3-dimethyl-1-phenylpyrrole;3,4-dimethyl-1-phenylpyrrole;2,3-dimethylthiophene;1,2,5,5-tetramethylcyclopenta-1,3-diene;2,3,5,5-tetramethylcyclopenta-1,3-diene;1,2,3-trimethylindole
SMILESCC1=C(C)C(C)(C)C=C1.CC1=CC(C)(C)C=C1C.Cc1c(C)n(C)c2ccccc12.Cc1ccn(-c2ccccc2)c1C.Cc1ccoc1C.Cc1ccsc1C.Cc1cn(-c2ccccc2)cc1C
InChIInChI=1S/2C12H13N.C11H13N.2C9H14.C6H8O.C6H8S/c1-10-8-13(9-11(10)2)12-6-4-3-5-7-12;1-10-8-9-13(11(10)2)12-6-4-3-5-7-12;1-8-9(2)12(3)11-7-5-4-6-10(8)11;1-7-5-9(3,4)6-8(7)2;1-7-5-6-9(3,4)8(7)2;2*1-5-3-4-7-6(5)2/h2*3-9H,1-2H3;4-7H,1-3H3;2*5-6H,1-4H3;2*3-4H,1-2H3
InChIKeyFNGLVDHAFUBGPC-UHFFFAOYSA-N
MW954.47 g/mol
LogP19.08
Rot. Bonds2

About 2,3-dimethylfuran;2,3-dimethyl-1-phenylpyrrole;3,4-dimethyl-1-phenylpyrrole;2,3-dimethylthiophene;1,2,5,5-tetramethylcyclopenta-1,3-diene;2,3,5,5-tetramethylcyclopenta-1,3-diene;1,2,3-trimethylindole

2,3-dimethylfuran;2,3-dimethyl-1-phenylpyrrole;3,4-dimethyl-1-phenylpyrrole;2,3-dimethylthiophene;1,2,5,5-tetramethylcyclopenta-1,3-diene;2,3,5,5-tetramethylcyclopenta-1,3-diene;1,2,3-trimethylindole (PubChem CID 158083710) has the molecular formula C65H83N3OS and a molecular weight of 954.47 g/mol. Its IUPAC name is 2,3-dimethylfuran;2,3-dimethyl-1-phenylpyrrole;3,4-dimethyl-1-phenylpyrrole;2,3-dimethylthiophene;1,2,5,5-tetramethylcyclopenta-1,3-diene;2,3,5,5-tetramethylcyclopenta-1,3-diene;1,2,3-trimethylindole.

Molecular Properties

Compound Name2,3-dimethylfuran;2,3-dimethyl-1-phenylpyrrole;3,4-dimethyl-1-phenylpyrrole;2,3-dimethylthiophene;1,2,5,5-tetramethylcyclopenta-1,3-diene;2,3,5,5-tetramethylcyclopenta-1,3-diene;1,2,3-trimethylindole
PubChem CID158083710
Molecular FormulaC65H83N3OS
Molecular Weight954.47 g/mol
Exact Mass953.63
IUPAC Name2,3-dimethylfuran;2,3-dimethyl-1-phenylpyrrole;3,4-dimethyl-1-phenylpyrrole;2,3-dimethylthiophene;1,2,5,5-tetramethylcyclopenta-1,3-diene;2,3,5,5-tetramethylcyclopenta-1,3-diene;1,2,3-trimethylindole
SMILESCC1=C(C)C(C)(C)C=C1.CC1=CC(C)(C)C=C1C.Cc1c(C)n(C)c2ccccc12.Cc1ccn(-c2ccccc2)c1C.Cc1ccoc1C.Cc1ccsc1C.Cc1cn(-c2ccccc2)cc1C
InChIInChI=1S/2C12H13N.C11H13N.2C9H14.C6H8O.C6H8S/c1-10-8-13(9-11(10)2)12-6-4-3-5-7-12;1-10-8-9-13(11(10)2)12-6-4-3-5-7-12;1-8-9(2)12(3)11-7-5-4-6-10(8)11;1-7-5-9(3,4)6-8(7)2;1-7-5-6-9(3,4)8(7)2;2*1-5-3-4-7-6(5)2/h2*3-9H,1-2H3;4-7H,1-3H3;2*5-6H,1-4H3;2*3-4H,1-2H3
InChIKeyFNGLVDHAFUBGPC-UHFFFAOYSA-N
XLogP19.08
TPSA27.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.47
LogP ≤ 519.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2,3-dimethylfuran;2,3-dimethyl-1-phenylpyrrole;3,4-dimethyl-1-phenylpyrrole;2,3-dimethylthiophene;1,2,5,5-tetramethylcyclopenta-1,3-diene;2,3,5,5-tetramethylcyclopenta-1,3-diene;1,2,3-trimethylindole with MolForge

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Related Compounds

{1-[2-(4-methylphenoxy)ethyl]-1H-indol-3-yl}(thiophen-2-yl)methanone
CID 5043397
[1-(2-phenoxyethyl)-1H-indol-3-yl](thiophen-2-yl)methanone
CID 965825
acetonitrile;bromomethane;butan-2-one;pentadecakis(tert-butylbenzene);bis(3,3-dimethylbutylbenzene);3,3-dimethylbut-1-ynylbenzene;[(E)-5,5-dimethylhex-3-enyl]benzene;pentakis(2,2-dimethylpropane);ethane;fluoromethane;furan;methane;methoxymethane;1-methylindole;propane;propan-2-one;prop-1-ene;pyridine;1H-pyrrole;thiophene;toluene;1,1,1-trifluoroethane
CID 157481177
1-(1-benzothiophen-3-ylsulfonyl)-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(1-benzothiophen-3-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(2,5-dimethylfuran-3-yl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole
CID 158307601
Bis(1-benzofuran-3-yl)-(1,1-difluoroethyl)phosphane;bis(1-benzothiophen-3-yl)-(1,1-difluoroethyl)phosphane;1,1-difluoroethyl-bis(furan-3-yl)phosphane;1,1-difluoroethyl-bis(1-methylindol-3-yl)phosphane;1,1-difluoroethyl-bis(1-methylpyrrol-3-yl)phosphane;1,1-difluoroethyl-di(thiophen-3-yl)phosphane
CID 167631421
(e)-9-(2-(5-(Benzofuran-2-yl)thiophen-2-yl)vinyl)-9h-carbazole
CID 168431976
{1-[2-(2-methylphenoxy)ethyl]-1H-indol-3-yl}(thiophen-2-yl)methanone
CID 5043396
{1-[2-(4-methoxyphenoxy)ethyl]-1H-indol-3-yl}(thiophen-2-yl)methanone
CID 21370261
[5-Cyclohexyloxy-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]-thiophen-2-ylmethanone
CID 18694427
1-Methyl-3-(4-thiophen-3-ylfuran-3-yl)indole
CID 21615611
[5-cyclohexyloxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]-thiophen-2-ylmethanone
CID 21969953
5-[5-[5-[9-Ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde
CID 59403659

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylfuran;2,3-dimethyl-1-phenylpyrrole;3,4-dimethyl-1-phenylpyrrole;2,3-dimethylthiophene;1,2,5,5-tetramethylcyclopenta-1,3-diene;2,3,5,5-tetramethylcyclopenta-1,3-diene;1,2,3-trimethylindole?
The IUPAC name of 2,3-dimethylfuran;2,3-dimethyl-1-phenylpyrrole;3,4-dimethyl-1-phenylpyrrole;2,3-dimethylthiophene;1,2,5,5-tetramethylcyclopenta-1,3-diene;2,3,5,5-tetramethylcyclopenta-1,3-diene;1,2,3-trimethylindole (CID 158083710) is 2,3-dimethylfuran;2,3-dimethyl-1-phenylpyrrole;3,4-dimethyl-1-phenylpyrrole;2,3-dimethylthiophene;1,2,5,5-tetramethylcyclopenta-1,3-diene;2,3,5,5-tetramethylcyclopenta-1,3-diene;1,2,3-trimethylindole.
What is the SMILES notation for 2,3-dimethylfuran;2,3-dimethyl-1-phenylpyrrole;3,4-dimethyl-1-phenylpyrrole;2,3-dimethylthiophene;1,2,5,5-tetramethylcyclopenta-1,3-diene;2,3,5,5-tetramethylcyclopenta-1,3-diene;1,2,3-trimethylindole?
The canonical SMILES for 2,3-dimethylfuran;2,3-dimethyl-1-phenylpyrrole;3,4-dimethyl-1-phenylpyrrole;2,3-dimethylthiophene;1,2,5,5-tetramethylcyclopenta-1,3-diene;2,3,5,5-tetramethylcyclopenta-1,3-diene;1,2,3-trimethylindole is CC1=C(C)C(C)(C)C=C1.CC1=CC(C)(C)C=C1C.Cc1c(C)n(C)c2ccccc12.Cc1ccn(-c2ccccc2)c1C.Cc1ccoc1C.Cc1ccsc1C.Cc1cn(-c2ccccc2)cc1C.
What is the InChIKey of 2,3-dimethylfuran;2,3-dimethyl-1-phenylpyrrole;3,4-dimethyl-1-phenylpyrrole;2,3-dimethylthiophene;1,2,5,5-tetramethylcyclopenta-1,3-diene;2,3,5,5-tetramethylcyclopenta-1,3-diene;1,2,3-trimethylindole?
The InChIKey is FNGLVDHAFUBGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H13N.C11H13N.2C9H14.C6H8O.C6H8S/c1-10-8-13(9-11(10)2)12-6-4-3-5-7-12;1-10-8-9-13(11(10)2)12-6-4-3-5-7-12;1-8-9(2)12(3)11-7-5-4-6-10(8)11;1-7-5-9(3,4)6-8(7)2;1-7-5-6-9(3,4)8(7)2;2*1-5-3-4-7-6(5)2/h2*3-9H,1-2H3;4-7H,1-3H3;2*5-6H,1-4H3;2*3-4H,1-2H3.
What are the key properties of 2,3-dimethylfuran;2,3-dimethyl-1-phenylpyrrole;3,4-dimethyl-1-phenylpyrrole;2,3-dimethylthiophene;1,2,5,5-tetramethylcyclopenta-1,3-diene;2,3,5,5-tetramethylcyclopenta-1,3-diene;1,2,3-trimethylindole?
2,3-dimethylfuran;2,3-dimethyl-1-phenylpyrrole;3,4-dimethyl-1-phenylpyrrole;2,3-dimethylthiophene;1,2,5,5-tetramethylcyclopenta-1,3-diene;2,3,5,5-tetramethylcyclopenta-1,3-diene;1,2,3-trimethylindole has a molecular weight of 954.47 g/mol, XLogP of 19.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylfuran;2,3-dimethyl-1-phenylpyrrole;3,4-dimethyl-1-phenylpyrrole;2,3-dimethylthiophene;1,2,5,5-tetramethylcyclopenta-1,3-diene;2,3,5,5-tetramethylcyclopenta-1,3-diene;1,2,3-trimethylindole is sourced from PubChem (CID 158083710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).