5-bromo-3-methyl-1H-isoindole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane

C46H70Br2N6O7 — CID 158339087

IUPAC5-bromo-3-methyl-1H-isoindole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane
SMILESC.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC1=NCc2ccc(Br)cc21.CCN(CC)CC.CN(C)c1ccncc1.Cc1nn(C(=O)OC(C)(C)C)c2ccc(Br)cc12
InChIInChI=1S/C13H15BrN2O2.C10H18O5.C9H8BrN.C7H10N2.C6H15N.CH4/c1-8-10-7-9(14)5-6-11(10)16(15-8)12(17)18-13(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-6-9-4-8(10)3-2-7(9)5-11-6;1-9(2)7-3-5-8-6-4-7;1-4-7(5-2)6-3;/h5-7H,1-4H3;1-6H3;2-4H,5H2,1H3;3-6H,1-2H3;4-6H2,1-3H3;1H4
InChIKeyGQYDKDZWLDBPTA-UHFFFAOYSA-N
MW978.91 g/mol
LogP12.67
Rot. Bonds4

About 5-bromo-3-methyl-1H-isoindole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane

5-bromo-3-methyl-1H-isoindole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane (PubChem CID 158339087) has the molecular formula C46H70Br2N6O7 and a molecular weight of 978.91 g/mol. Its IUPAC name is 5-bromo-3-methyl-1H-isoindole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane.

Molecular Properties

Compound Name5-bromo-3-methyl-1H-isoindole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane
PubChem CID158339087
Molecular FormulaC46H70Br2N6O7
Molecular Weight978.91 g/mol
Exact Mass976.37
IUPAC Name5-bromo-3-methyl-1H-isoindole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane
SMILESC.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC1=NCc2ccc(Br)cc21.CCN(CC)CC.CN(C)c1ccncc1.Cc1nn(C(=O)OC(C)(C)C)c2ccc(Br)cc12
InChIInChI=1S/C13H15BrN2O2.C10H18O5.C9H8BrN.C7H10N2.C6H15N.CH4/c1-8-10-7-9(14)5-6-11(10)16(15-8)12(17)18-13(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-6-9-4-8(10)3-2-7(9)5-11-6;1-9(2)7-3-5-8-6-4-7;1-4-7(5-2)6-3;/h5-7H,1-4H3;1-6H3;2-4H,5H2,1H3;3-6H,1-2H3;4-6H2,1-3H3;1H4
InChIKeyGQYDKDZWLDBPTA-UHFFFAOYSA-N
XLogP12.67
TPSA137.68 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.91
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-bromo-3-methyl-1H-isoindole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane with MolForge

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Launch Full Analysis

Related Compounds

(E)-5-bromo-3-[2-(4-tert-butoxycarbonylaminopyridin-3-yl)vinyl]-1H-indazole
CID 23088455
tert-butyl 5-bromo-3-(pyridin-4-yl)-1H-indazole-1-carboxylate
CID 67517467
tert-butyl N-[3-[2-(5-bromo-2H-indazol-3-yl)ethenyl]-4-pyridinyl]carbamate
CID 69608033
5-Bromo-1-tert-butyl-3-methylindazole;5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[5,4-b]pyridin-1-ium-1-carboxylic acid
CID 90096358
Tert-butyl 4-(5-bromoindazol-2-yl)piperidine-1-carboxylate
CID 134495111
5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158253903
5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine
CID 158484908
5-bromo-3-methyl-1H-isoindole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine
CID 159595112
5-bromo-6-methyl-1H-indazole;tert-butyl 5-bromo-6-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine
CID 160144954
5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane
CID 160873710
5-bromo-1H-isoindole;tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
CID 160911160
5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate
CID 160967859

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-1H-isoindole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane?
The IUPAC name of 5-bromo-3-methyl-1H-isoindole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane (CID 158339087) is 5-bromo-3-methyl-1H-isoindole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane.
What is the SMILES notation for 5-bromo-3-methyl-1H-isoindole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane?
The canonical SMILES for 5-bromo-3-methyl-1H-isoindole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane is C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC1=NCc2ccc(Br)cc21.CCN(CC)CC.CN(C)c1ccncc1.Cc1nn(C(=O)OC(C)(C)C)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-methyl-1H-isoindole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane?
The InChIKey is GQYDKDZWLDBPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2.C10H18O5.C9H8BrN.C7H10N2.C6H15N.CH4/c1-8-10-7-9(14)5-6-11(10)16(15-8)12(17)18-13(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-6-9-4-8(10)3-2-7(9)5-11-6;1-9(2)7-3-5-8-6-4-7;1-4-7(5-2)6-3;/h5-7H,1-4H3;1-6H3;2-4H,5H2,1H3;3-6H,1-2H3;4-6H2,1-3H3;1H4.
What are the key properties of 5-bromo-3-methyl-1H-isoindole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane?
5-bromo-3-methyl-1H-isoindole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane has a molecular weight of 978.91 g/mol, XLogP of 12.67, 4 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-1H-isoindole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane is sourced from PubChem (CID 158339087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).