N-ethyl-2-(2-methylpropanimidoyl)aniline;1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine;1-methyl-4-propan-2-ylindazole;3-methyl-1-propan-2-ylindazole;1-methylsulfonyl-3-propan-2-ylindazole;4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;3-propan-2-yl-1-(trideuteriomethyl)indazole

C78H103N13O3S — CID 160635181

IUPACN-ethyl-2-(2-methylpropanimidoyl)aniline;1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine;1-methyl-4-propan-2-ylindazole;3-methyl-1-propan-2-ylindazole;1-methylsulfonyl-3-propan-2-ylindazole;4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;3-propan-2-yl-1-(trideuteriomethyl)indazole
SMILESCC(C)N1CCOc2ccccc21.CC(C)c1cccc2c1cnn2C.CC(C)c1nn(S(C)(=O)=O)c2ccccc12.Cc1nc(C(C)C)n2ccccc12.Cc1nn(C(C)C)c2ccccc12.[2H]C([2H])([2H])n1nc(C(C)C)c2ccccc21.[H]/N=C(/c1ccccc1NCC)C(C)C
InChIInChI=1S/C12H18N2.C11H14N2O2S.4C11H14N2.C11H15NO/c1-4-14-11-8-6-5-7-10(11)12(13)9(2)3;1-8(2)11-9-6-4-5-7-10(9)13(12-11)16(3,14)15;1-8(2)9-5-4-6-11-10(9)7-12-13(11)3;1-8(2)11-9-6-4-5-7-10(9)13(3)12-11;1-8(2)11-12-9(3)10-6-4-5-7-13(10)11;1-8(2)13-11-7-5-4-6-10(11)9(3)12-13;1-9(2)12-7-8-13-11-6-4-3-5-10(11)12/h5-9,13-14H,4H2,1-3H3;4-8H,1-3H3;4*4-8H,1-3H3;3-6,9H,7-8H2,1-2H3/b13-12+;;;;;;/i;;;3D3;;;
InChIKeyRILGOOYCTVQZEU-JPQZYHTRSA-N
MW1305.86 g/mol
LogP18.49
Rot. Bonds12

About N-ethyl-2-(2-methylpropanimidoyl)aniline;1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine;1-methyl-4-propan-2-ylindazole;3-methyl-1-propan-2-ylindazole;1-methylsulfonyl-3-propan-2-ylindazole;4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;3-propan-2-yl-1-(trideuteriomethyl)indazole

N-ethyl-2-(2-methylpropanimidoyl)aniline;1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine;1-methyl-4-propan-2-ylindazole;3-methyl-1-propan-2-ylindazole;1-methylsulfonyl-3-propan-2-ylindazole;4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;3-propan-2-yl-1-(trideuteriomethyl)indazole (PubChem CID 160635181) has the molecular formula C78H103N13O3S and a molecular weight of 1305.86 g/mol. Its IUPAC name is N-ethyl-2-(2-methylpropanimidoyl)aniline;1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine;1-methyl-4-propan-2-ylindazole;3-methyl-1-propan-2-ylindazole;1-methylsulfonyl-3-propan-2-ylindazole;4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;3-propan-2-yl-1-(trideuteriomethyl)indazole.

Molecular Properties

Compound NameN-ethyl-2-(2-methylpropanimidoyl)aniline;1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine;1-methyl-4-propan-2-ylindazole;3-methyl-1-propan-2-ylindazole;1-methylsulfonyl-3-propan-2-ylindazole;4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;3-propan-2-yl-1-(trideuteriomethyl)indazole
PubChem CID160635181
Molecular FormulaC78H103N13O3S
Molecular Weight1305.86 g/mol
Exact Mass1304.82
IUPAC NameN-ethyl-2-(2-methylpropanimidoyl)aniline;1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine;1-methyl-4-propan-2-ylindazole;3-methyl-1-propan-2-ylindazole;1-methylsulfonyl-3-propan-2-ylindazole;4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;3-propan-2-yl-1-(trideuteriomethyl)indazole
SMILESCC(C)N1CCOc2ccccc21.CC(C)c1cccc2c1cnn2C.CC(C)c1nn(S(C)(=O)=O)c2ccccc12.Cc1nc(C(C)C)n2ccccc12.Cc1nn(C(C)C)c2ccccc12.[2H]C([2H])([2H])n1nc(C(C)C)c2ccccc21.[H]/N=C(/c1ccccc1NCC)C(C)C
InChIInChI=1S/C12H18N2.C11H14N2O2S.4C11H14N2.C11H15NO/c1-4-14-11-8-6-5-7-10(11)12(13)9(2)3;1-8(2)11-9-6-4-5-7-10(9)13(12-11)16(3,14)15;1-8(2)9-5-4-6-11-10(9)7-12-13(11)3;1-8(2)11-9-6-4-5-7-10(9)13(3)12-11;1-8(2)11-12-9(3)10-6-4-5-7-13(10)11;1-8(2)13-11-7-5-4-6-10(11)9(3)12-13;1-9(2)12-7-8-13-11-6-4-3-5-10(11)12/h5-9,13-14H,4H2,1-3H3;4-8H,1-3H3;4*4-8H,1-3H3;3-6,9H,7-8H2,1-2H3/b13-12+;;;;;;/i;;;3D3;;;
InChIKeyRILGOOYCTVQZEU-JPQZYHTRSA-N
XLogP18.49
TPSA171.07 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001305.86
LogP ≤ 518.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(2-methylpropanimidoyl)aniline;1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine;1-methyl-4-propan-2-ylindazole;3-methyl-1-propan-2-ylindazole;1-methylsulfonyl-3-propan-2-ylindazole;4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;3-propan-2-yl-1-(trideuteriomethyl)indazole?
The IUPAC name of N-ethyl-2-(2-methylpropanimidoyl)aniline;1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine;1-methyl-4-propan-2-ylindazole;3-methyl-1-propan-2-ylindazole;1-methylsulfonyl-3-propan-2-ylindazole;4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;3-propan-2-yl-1-(trideuteriomethyl)indazole (CID 160635181) is N-ethyl-2-(2-methylpropanimidoyl)aniline;1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine;1-methyl-4-propan-2-ylindazole;3-methyl-1-propan-2-ylindazole;1-methylsulfonyl-3-propan-2-ylindazole;4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;3-propan-2-yl-1-(trideuteriomethyl)indazole.
What is the SMILES notation for N-ethyl-2-(2-methylpropanimidoyl)aniline;1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine;1-methyl-4-propan-2-ylindazole;3-methyl-1-propan-2-ylindazole;1-methylsulfonyl-3-propan-2-ylindazole;4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;3-propan-2-yl-1-(trideuteriomethyl)indazole?
The canonical SMILES for N-ethyl-2-(2-methylpropanimidoyl)aniline;1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine;1-methyl-4-propan-2-ylindazole;3-methyl-1-propan-2-ylindazole;1-methylsulfonyl-3-propan-2-ylindazole;4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;3-propan-2-yl-1-(trideuteriomethyl)indazole is CC(C)N1CCOc2ccccc21.CC(C)c1cccc2c1cnn2C.CC(C)c1nn(S(C)(=O)=O)c2ccccc12.Cc1nc(C(C)C)n2ccccc12.Cc1nn(C(C)C)c2ccccc12.[2H]C([2H])([2H])n1nc(C(C)C)c2ccccc21.[H]/N=C(/c1ccccc1NCC)C(C)C.
What is the InChIKey of N-ethyl-2-(2-methylpropanimidoyl)aniline;1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine;1-methyl-4-propan-2-ylindazole;3-methyl-1-propan-2-ylindazole;1-methylsulfonyl-3-propan-2-ylindazole;4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;3-propan-2-yl-1-(trideuteriomethyl)indazole?
The InChIKey is RILGOOYCTVQZEU-JPQZYHTRSA-N. The full InChI is InChI=1S/C12H18N2.C11H14N2O2S.4C11H14N2.C11H15NO/c1-4-14-11-8-6-5-7-10(11)12(13)9(2)3;1-8(2)11-9-6-4-5-7-10(9)13(12-11)16(3,14)15;1-8(2)9-5-4-6-11-10(9)7-12-13(11)3;1-8(2)11-9-6-4-5-7-10(9)13(3)12-11;1-8(2)11-12-9(3)10-6-4-5-7-13(10)11;1-8(2)13-11-7-5-4-6-10(11)9(3)12-13;1-9(2)12-7-8-13-11-6-4-3-5-10(11)12/h5-9,13-14H,4H2,1-3H3;4-8H,1-3H3;4*4-8H,1-3H3;3-6,9H,7-8H2,1-2H3/b13-12+;;;;;;/i;;;3D3;;;.
What are the key properties of N-ethyl-2-(2-methylpropanimidoyl)aniline;1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine;1-methyl-4-propan-2-ylindazole;3-methyl-1-propan-2-ylindazole;1-methylsulfonyl-3-propan-2-ylindazole;4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;3-propan-2-yl-1-(trideuteriomethyl)indazole?
N-ethyl-2-(2-methylpropanimidoyl)aniline;1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine;1-methyl-4-propan-2-ylindazole;3-methyl-1-propan-2-ylindazole;1-methylsulfonyl-3-propan-2-ylindazole;4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;3-propan-2-yl-1-(trideuteriomethyl)indazole has a molecular weight of 1305.86 g/mol, XLogP of 18.49, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(2-methylpropanimidoyl)aniline;1-methyl-3-propan-2-ylimidazo[1,5-a]pyridine;1-methyl-4-propan-2-ylindazole;3-methyl-1-propan-2-ylindazole;1-methylsulfonyl-3-propan-2-ylindazole;4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;3-propan-2-yl-1-(trideuteriomethyl)indazole is sourced from PubChem (CID 160635181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).