6-bromo-3,3-dimethyl-2H-inden-1-one;3,3-dimethyl-2H-inden-1-one;methyl 3-amino-1,1-dimethyl-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-oxo-2H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,1-dimethyl-2H-indene-5-carboxylate

C79H94BrN3O14 — CID 172986500

IUPAC6-bromo-3,3-dimethyl-2H-inden-1-one;3,3-dimethyl-2H-inden-1-one;methyl 3-amino-1,1-dimethyl-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-oxo-2H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,1-dimethyl-2H-indene-5-carboxylate
SMILESCC1(C)CC(=O)c2cc(Br)ccc21.CC1(C)CC(=O)c2ccccc21.COC(=O)c1ccc2c(c1)/C(=N/O)CC2(C)C.COC(=O)c1ccc2c(c1)C(=O)CC2(C)C.COC(=O)c1ccc2c(c1)C(N)CC2(C)C.COC(=O)c1ccc2c(c1)C(NC(=O)OC(C)(C)C)CC2(C)C
InChIInChI=1S/C18H25NO4.C13H15NO3.C13H17NO2.C13H14O3.C11H11BrO.C11H12O/c1-17(2,3)23-16(21)19-14-10-18(4,5)13-8-7-11(9-12(13)14)15(20)22-6;1-13(2)7-11(14-16)9-6-8(12(15)17-3)4-5-10(9)13;2*1-13(2)7-11(14)9-6-8(12(15)16-3)4-5-10(9)13;1-11(2)6-10(13)8-5-7(12)3-4-9(8)11;1-11(2)7-10(12)8-5-3-4-6-9(8)11/h7-9,14H,10H2,1-6H3,(H,19,21);4-6,16H,7H2,1-3H3;4-6,11H,7,14H2,1-3H3;4-6H,7H2,1-3H3;3-5H,6H2,1-2H3;3-6H,7H2,1-2H3/b;14-11+;;;;
InChIKeyQNZUEHVJGMVMMP-XDTQWQDQSA-N
MW1389.53 g/mol
LogP16.41
Rot. Bonds5

About 6-bromo-3,3-dimethyl-2H-inden-1-one;3,3-dimethyl-2H-inden-1-one;methyl 3-amino-1,1-dimethyl-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-oxo-2H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,1-dimethyl-2H-indene-5-carboxylate

6-bromo-3,3-dimethyl-2H-inden-1-one;3,3-dimethyl-2H-inden-1-one;methyl 3-amino-1,1-dimethyl-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-oxo-2H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,1-dimethyl-2H-indene-5-carboxylate (PubChem CID 172986500) has the molecular formula C79H94BrN3O14 and a molecular weight of 1389.53 g/mol. Its IUPAC name is 6-bromo-3,3-dimethyl-2H-inden-1-one;3,3-dimethyl-2H-inden-1-one;methyl 3-amino-1,1-dimethyl-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-oxo-2H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,1-dimethyl-2H-indene-5-carboxylate.

Molecular Properties

Compound Name6-bromo-3,3-dimethyl-2H-inden-1-one;3,3-dimethyl-2H-inden-1-one;methyl 3-amino-1,1-dimethyl-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-oxo-2H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,1-dimethyl-2H-indene-5-carboxylate
PubChem CID172986500
Molecular FormulaC79H94BrN3O14
Molecular Weight1389.53 g/mol
Exact Mass1387.59
IUPAC Name6-bromo-3,3-dimethyl-2H-inden-1-one;3,3-dimethyl-2H-inden-1-one;methyl 3-amino-1,1-dimethyl-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-oxo-2H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,1-dimethyl-2H-indene-5-carboxylate
SMILESCC1(C)CC(=O)c2cc(Br)ccc21.CC1(C)CC(=O)c2ccccc21.COC(=O)c1ccc2c(c1)/C(=N/O)CC2(C)C.COC(=O)c1ccc2c(c1)C(=O)CC2(C)C.COC(=O)c1ccc2c(c1)C(N)CC2(C)C.COC(=O)c1ccc2c(c1)C(NC(=O)OC(C)(C)C)CC2(C)C
InChIInChI=1S/C18H25NO4.C13H15NO3.C13H17NO2.C13H14O3.C11H11BrO.C11H12O/c1-17(2,3)23-16(21)19-14-10-18(4,5)13-8-7-11(9-12(13)14)15(20)22-6;1-13(2)7-11(14-16)9-6-8(12(15)17-3)4-5-10(9)13;2*1-13(2)7-11(14)9-6-8(12(15)16-3)4-5-10(9)13;1-11(2)6-10(13)8-5-7(12)3-4-9(8)11;1-11(2)7-10(12)8-5-3-4-6-9(8)11/h7-9,14H,10H2,1-6H3,(H,19,21);4-6,16H,7H2,1-3H3;4-6,11H,7,14H2,1-3H3;4-6H,7H2,1-3H3;3-5H,6H2,1-2H3;3-6H,7H2,1-2H3/b;14-11+;;;;
InChIKeyQNZUEHVJGMVMMP-XDTQWQDQSA-N
XLogP16.41
TPSA253.35 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001389.53
LogP ≤ 516.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-bromo-3,3-dimethyl-2H-inden-1-one;3,3-dimethyl-2H-inden-1-one;methyl 3-amino-1,1-dimethyl-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-oxo-2H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,1-dimethyl-2H-indene-5-carboxylate with MolForge

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Related Compounds

(1R)-6-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (3R)-3-(methylamino)-2,3-dihydro-1H-indene-5-carboxylate;methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate
CID 157534463
(1R)-6-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate;carbanide;methyl (3R)-3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate
CID 159614565
4-(2-carboxyethyl)benzoic acid;3-cyclopentylpropanoic acid;3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(3-cyclopentylpropanoylamino)-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid
CID 172937943

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,3-dimethyl-2H-inden-1-one;3,3-dimethyl-2H-inden-1-one;methyl 3-amino-1,1-dimethyl-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-oxo-2H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,1-dimethyl-2H-indene-5-carboxylate?
The IUPAC name of 6-bromo-3,3-dimethyl-2H-inden-1-one;3,3-dimethyl-2H-inden-1-one;methyl 3-amino-1,1-dimethyl-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-oxo-2H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,1-dimethyl-2H-indene-5-carboxylate (CID 172986500) is 6-bromo-3,3-dimethyl-2H-inden-1-one;3,3-dimethyl-2H-inden-1-one;methyl 3-amino-1,1-dimethyl-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-oxo-2H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,1-dimethyl-2H-indene-5-carboxylate.
What is the SMILES notation for 6-bromo-3,3-dimethyl-2H-inden-1-one;3,3-dimethyl-2H-inden-1-one;methyl 3-amino-1,1-dimethyl-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-oxo-2H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,1-dimethyl-2H-indene-5-carboxylate?
The canonical SMILES for 6-bromo-3,3-dimethyl-2H-inden-1-one;3,3-dimethyl-2H-inden-1-one;methyl 3-amino-1,1-dimethyl-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-oxo-2H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,1-dimethyl-2H-indene-5-carboxylate is CC1(C)CC(=O)c2cc(Br)ccc21.CC1(C)CC(=O)c2ccccc21.COC(=O)c1ccc2c(c1)/C(=N/O)CC2(C)C.COC(=O)c1ccc2c(c1)C(=O)CC2(C)C.COC(=O)c1ccc2c(c1)C(N)CC2(C)C.COC(=O)c1ccc2c(c1)C(NC(=O)OC(C)(C)C)CC2(C)C.
What is the InChIKey of 6-bromo-3,3-dimethyl-2H-inden-1-one;3,3-dimethyl-2H-inden-1-one;methyl 3-amino-1,1-dimethyl-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-oxo-2H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,1-dimethyl-2H-indene-5-carboxylate?
The InChIKey is QNZUEHVJGMVMMP-XDTQWQDQSA-N. The full InChI is InChI=1S/C18H25NO4.C13H15NO3.C13H17NO2.C13H14O3.C11H11BrO.C11H12O/c1-17(2,3)23-16(21)19-14-10-18(4,5)13-8-7-11(9-12(13)14)15(20)22-6;1-13(2)7-11(14-16)9-6-8(12(15)17-3)4-5-10(9)13;2*1-13(2)7-11(14)9-6-8(12(15)16-3)4-5-10(9)13;1-11(2)6-10(13)8-5-7(12)3-4-9(8)11;1-11(2)7-10(12)8-5-3-4-6-9(8)11/h7-9,14H,10H2,1-6H3,(H,19,21);4-6,16H,7H2,1-3H3;4-6,11H,7,14H2,1-3H3;4-6H,7H2,1-3H3;3-5H,6H2,1-2H3;3-6H,7H2,1-2H3/b;14-11+;;;;.
What are the key properties of 6-bromo-3,3-dimethyl-2H-inden-1-one;3,3-dimethyl-2H-inden-1-one;methyl 3-amino-1,1-dimethyl-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-oxo-2H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,1-dimethyl-2H-indene-5-carboxylate?
6-bromo-3,3-dimethyl-2H-inden-1-one;3,3-dimethyl-2H-inden-1-one;methyl 3-amino-1,1-dimethyl-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-oxo-2H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,1-dimethyl-2H-indene-5-carboxylate has a molecular weight of 1389.53 g/mol, XLogP of 16.41, 5 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,3-dimethyl-2H-inden-1-one;3,3-dimethyl-2H-inden-1-one;methyl 3-amino-1,1-dimethyl-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-5-carboxylate;methyl 1,1-dimethyl-3-oxo-2H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,1-dimethyl-2H-indene-5-carboxylate is sourced from PubChem (CID 172986500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).