1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;1-tert-butylpyridin-2-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tris(2,2-dimethylpropane);ethane;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one

C99H161N7O5 — CID 158346324

IUPAC1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;1-tert-butylpyridin-2-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tris(2,2-dimethylpropane);ethane;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one
SMILESCC.CC.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)N1CCc2ccccc21.CC(C)(C)N1Cc2ccccc2C1=O.CC(C)(C)n1ccccc1=O.CC(C)(C)n1cnc2ccccc2c1=O.CN1C(=O)Cc2ccccc21.CN1CCOc2ccccc21.c1ccc2c(c1)CCC2
InChIInChI=1S/C12H14N2O.C12H15NO.C12H17N.C9H11NO.C9H9NO.C9H13NO.C9H10.3C5H12.6C2H6/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;1-9(2,3)10-7-5-4-6-8(10)11;1-2-5-9-7-3-6-8(9)4-1;3*1-5(2,3)4;6*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;4-7H,1-3H3;1-2,4-5H,3,6-7H2;3*1-4H3;6*1-2H3
InChIKeyGRTVAFXHAWNFPG-UHFFFAOYSA-N
MW1529.42 g/mol
LogP26.25
Rot. Bonds

About 1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;1-tert-butylpyridin-2-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tris(2,2-dimethylpropane);ethane;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;1-tert-butylpyridin-2-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tris(2,2-dimethylpropane);ethane;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one (PubChem CID 158346324) has the molecular formula C99H161N7O5 and a molecular weight of 1529.42 g/mol. Its IUPAC name is 1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;1-tert-butylpyridin-2-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tris(2,2-dimethylpropane);ethane;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;1-tert-butylpyridin-2-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tris(2,2-dimethylpropane);ethane;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one
PubChem CID158346324
Molecular FormulaC99H161N7O5
Molecular Weight1529.42 g/mol
Exact Mass1528.26
IUPAC Name1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;1-tert-butylpyridin-2-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tris(2,2-dimethylpropane);ethane;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one
SMILESCC.CC.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)N1CCc2ccccc21.CC(C)(C)N1Cc2ccccc2C1=O.CC(C)(C)n1ccccc1=O.CC(C)(C)n1cnc2ccccc2c1=O.CN1C(=O)Cc2ccccc21.CN1CCOc2ccccc21.c1ccc2c(c1)CCC2
InChIInChI=1S/C12H14N2O.C12H15NO.C12H17N.C9H11NO.C9H9NO.C9H13NO.C9H10.3C5H12.6C2H6/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;1-9(2,3)10-7-5-4-6-8(10)11;1-2-5-9-7-3-6-8(9)4-1;3*1-5(2,3)4;6*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;4-7H,1-3H3;1-2,4-5H,3,6-7H2;3*1-4H3;6*1-2H3
InChIKeyGRTVAFXHAWNFPG-UHFFFAOYSA-N
XLogP26.25
TPSA113.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001529.42
LogP ≤ 526.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;1-tert-butylpyridin-2-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tris(2,2-dimethylpropane);ethane;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;1-tert-butylpyridin-2-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tris(2,2-dimethylpropane);ethane;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;1-tert-butylpyridin-2-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tris(2,2-dimethylpropane);ethane;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one (CID 158346324) is 1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;1-tert-butylpyridin-2-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tris(2,2-dimethylpropane);ethane;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;1-tert-butylpyridin-2-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tris(2,2-dimethylpropane);ethane;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;1-tert-butylpyridin-2-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tris(2,2-dimethylpropane);ethane;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one is CC.CC.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)N1CCc2ccccc21.CC(C)(C)N1Cc2ccccc2C1=O.CC(C)(C)n1ccccc1=O.CC(C)(C)n1cnc2ccccc2c1=O.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;1-tert-butylpyridin-2-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tris(2,2-dimethylpropane);ethane;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one?
The InChIKey is GRTVAFXHAWNFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O.C12H15NO.C12H17N.C9H11NO.C9H9NO.C9H13NO.C9H10.3C5H12.6C2H6/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;1-9(2,3)10-7-5-4-6-8(10)11;1-2-5-9-7-3-6-8(9)4-1;3*1-5(2,3)4;6*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;4-7H,1-3H3;1-2,4-5H,3,6-7H2;3*1-4H3;6*1-2H3.
What are the key properties of 1-tert-butyl-2,3-dihydroindole;2-tert-butyl-3H-isoindol-1-one;1-tert-butylpyridin-2-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tris(2,2-dimethylpropane);ethane;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;1-tert-butylpyridin-2-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tris(2,2-dimethylpropane);ethane;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one has a molecular weight of 1529.42 g/mol, XLogP of 26.25, 0 rotatable bonds, 0 hydrogen bond donors, and 10 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;1-tert-butylpyridin-2-one;3-tert-butylquinazolin-4-one;2,3-dihydro-1H-indene;tris(2,2-dimethylpropane);ethane;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-3H-indol-2-one is sourced from PubChem (CID 158346324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).