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

C45H66Br2N6O7 — CID 159595112

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
SMILESCC(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/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
InChIKeyMKSUKFFXZROMER-UHFFFAOYSA-N
MW962.87 g/mol
LogP12.03
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

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 (PubChem CID 159595112) has the molecular formula C45H66Br2N6O7 and a molecular weight of 962.87 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.

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
PubChem CID159595112
Molecular FormulaC45H66Br2N6O7
Molecular Weight962.87 g/mol
Exact Mass960.34
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
SMILESCC(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/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
InChIKeyMKSUKFFXZROMER-UHFFFAOYSA-N
XLogP12.03
TPSA137.68 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.87
LogP ≤ 512.03
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'}

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Related Compounds

5-bromo-7-methyl-1H-indazole;tert-butyl 5-bromo-7-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine
CID 162157246
tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate
CID 67517467
5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine
CID 159523368
5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane
CID 157162053
tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
CID 53439660
ditert-butyl 5-bromoindazole-1,3-dicarboxylate
CID 68993188
tert-butyl carboxy carbonate;N,N-dimethylpyridin-4-amine
CID 159113501
tert-butyl 5-bromo-3-cyanoindazole-1-carboxylate
CID 163203492
5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158253903
tert-butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-one;N,N-dimethylpyridin-4-amine
CID 159164378
tert-butyl 3-methyl-5-(2-trimethylsilylethynyl)indazole-1-carboxylate
CID 91263951
tert-butyl 3-methyl-5-(3-oxopropoxy)indazole-1-carboxylate
CID 174934572

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?
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 (CID 159595112) 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.
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?
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 is 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?
The InChIKey is MKSUKFFXZROMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2.C10H18O5.C9H8BrN.C7H10N2.C6H15N/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.
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?
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 has a molecular weight of 962.87 g/mol, XLogP of 12.03, 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 is sourced from PubChem (CID 159595112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).