1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tetrakis(2,2-dimethylpropane);ethane;1-ethyl-5,5-dimethylpyrrol-2-one;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one

C101H167N7O5 — CID 162131638

IUPAC1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tetrakis(2,2-dimethylpropane);ethane;1-ethyl-5,5-dimethylpyrrol-2-one;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one
SMILESCC.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)N1CCc2ccccc21.CC(C)(C)N1Cc2ccccc2C1=O.CC(C)(C)n1cnc2ccccc2c1=O.CCN1C(=O)C=CC1(C)C.CN1C(=O)Cc2ccccc21.CN1CCOc2ccccc21.c1ccc2c(c1)CCC2
InChIInChI=1S/C12H14N2O.C12H15NO.C12H17N.C9H11NO.C9H9NO.C9H10.C8H13NO.4C5H12.5C2H6/c1-12(2,3)14-8-13-10-7-5-4-6-9(10)11(14)15;1-12(2,3)13-8-9-6-4-5-7-10(9)11(13)14;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;1-10-6-7-11-9-5-3-2-4-8(9)10;1-10-8-5-3-2-4-7(8)6-9(10)11;1-2-5-9-7-3-6-8(9)4-1;1-4-9-7(10)5-6-8(9,2)3;4*1-5(2,3)4;5*1-2/h4-8H,1-3H3;4-7H,8H2,1-3H3;4-7H,8-9H2,1-3H3;2-5H,6-7H2,1H3;2-5H,6H2,1H3;1-2,4-5H,3,6-7H2;5-6H,4H2,1-3H3;4*1-4H3;5*1-2H3
InChIKeyZISXUCGOTVJWFI-UHFFFAOYSA-N
MW1559.49 g/mol
LogP26.86
Rot. Bonds1

About 1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tetrakis(2,2-dimethylpropane);ethane;1-ethyl-5,5-dimethylpyrrol-2-one;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one

1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tetrakis(2,2-dimethylpropane);ethane;1-ethyl-5,5-dimethylpyrrol-2-one;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one (PubChem CID 162131638) has the molecular formula C101H167N7O5 and a molecular weight of 1559.49 g/mol. Its IUPAC name is 1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tetrakis(2,2-dimethylpropane);ethane;1-ethyl-5,5-dimethylpyrrol-2-one;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tetrakis(2,2-dimethylpropane);ethane;1-ethyl-5,5-dimethylpyrrol-2-one;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one
PubChem CID162131638
Molecular FormulaC101H167N7O5
Molecular Weight1559.49 g/mol
Exact Mass1558.30
IUPAC Name1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tetrakis(2,2-dimethylpropane);ethane;1-ethyl-5,5-dimethylpyrrol-2-one;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one
SMILESCC.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)N1CCc2ccccc21.CC(C)(C)N1Cc2ccccc2C1=O.CC(C)(C)n1cnc2ccccc2c1=O.CCN1C(=O)C=CC1(C)C.CN1C(=O)Cc2ccccc21.CN1CCOc2ccccc21.c1ccc2c(c1)CCC2
InChIInChI=1S/C12H14N2O.C12H15NO.C12H17N.C9H11NO.C9H9NO.C9H10.C8H13NO.4C5H12.5C2H6/c1-12(2,3)14-8-13-10-7-5-4-6-9(10)11(14)15;1-12(2,3)13-8-9-6-4-5-7-10(9)11(13)14;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;1-10-6-7-11-9-5-3-2-4-8(9)10;1-10-8-5-3-2-4-7(8)6-9(10)11;1-2-5-9-7-3-6-8(9)4-1;1-4-9-7(10)5-6-8(9,2)3;4*1-5(2,3)4;5*1-2/h4-8H,1-3H3;4-7H,8H2,1-3H3;4-7H,8-9H2,1-3H3;2-5H,6-7H2,1H3;2-5H,6H2,1H3;1-2,4-5H,3,6-7H2;5-6H,4H2,1-3H3;4*1-4H3;5*1-2H3
InChIKeyZISXUCGOTVJWFI-UHFFFAOYSA-N
XLogP26.86
TPSA111.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001559.49
LogP ≤ 526.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tetrakis(2,2-dimethylpropane);ethane;1-ethyl-5,5-dimethylpyrrol-2-one;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tetrakis(2,2-dimethylpropane);ethane;1-ethyl-5,5-dimethylpyrrol-2-one;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one?
The IUPAC name of 1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tetrakis(2,2-dimethylpropane);ethane;1-ethyl-5,5-dimethylpyrrol-2-one;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one (CID 162131638) is 1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tetrakis(2,2-dimethylpropane);ethane;1-ethyl-5,5-dimethylpyrrol-2-one;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one.
What is the SMILES notation for 1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tetrakis(2,2-dimethylpropane);ethane;1-ethyl-5,5-dimethylpyrrol-2-one;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one?
The canonical SMILES for 1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tetrakis(2,2-dimethylpropane);ethane;1-ethyl-5,5-dimethylpyrrol-2-one;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one is CC.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)N1CCc2ccccc21.CC(C)(C)N1Cc2ccccc2C1=O.CC(C)(C)n1cnc2ccccc2c1=O.CCN1C(=O)C=CC1(C)C.CN1C(=O)Cc2ccccc21.CN1CCOc2ccccc21.c1ccc2c(c1)CCC2.
What is the InChIKey of 1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tetrakis(2,2-dimethylpropane);ethane;1-ethyl-5,5-dimethylpyrrol-2-one;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one?
The InChIKey is ZISXUCGOTVJWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O.C12H15NO.C12H17N.C9H11NO.C9H9NO.C9H10.C8H13NO.4C5H12.5C2H6/c1-12(2,3)14-8-13-10-7-5-4-6-9(10)11(14)15;1-12(2,3)13-8-9-6-4-5-7-10(9)11(13)14;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;1-10-6-7-11-9-5-3-2-4-8(9)10;1-10-8-5-3-2-4-7(8)6-9(10)11;1-2-5-9-7-3-6-8(9)4-1;1-4-9-7(10)5-6-8(9,2)3;4*1-5(2,3)4;5*1-2/h4-8H,1-3H3;4-7H,8H2,1-3H3;4-7H,8-9H2,1-3H3;2-5H,6-7H2,1H3;2-5H,6H2,1H3;1-2,4-5H,3,6-7H2;5-6H,4H2,1-3H3;4*1-4H3;5*1-2H3.
What are the key properties of 1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tetrakis(2,2-dimethylpropane);ethane;1-ethyl-5,5-dimethylpyrrol-2-one;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one?
1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tetrakis(2,2-dimethylpropane);ethane;1-ethyl-5,5-dimethylpyrrol-2-one;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one has a molecular weight of 1559.49 g/mol, XLogP of 26.86, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tetrakis(2,2-dimethylpropane);ethane;1-ethyl-5,5-dimethylpyrrol-2-one;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one is sourced from PubChem (CID 162131638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).