1-bromo-4-methoxybenzene;deuterio(fluoro)methane;1H-indole-2-carboxylic acid;1-(4-methoxyphenyl)indole-2-carboxylic acid;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]propan-2-amine;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]-2,4,6-trimethyl-N-propan-2-ylbenzamide;1-(4-methoxyphenyl)-N-propan-2-ylindole-2-carboxamide;oxocopper;propan-2-amine;2,4,6-trimethylbenzoyl chloride

C113H124BrClCuFN9O13 — CID 160756085

IUPAC1-bromo-4-methoxybenzene;deuterio(fluoro)methane;1H-indole-2-carboxylic acid;1-(4-methoxyphenyl)indole-2-carboxylic acid;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]propan-2-amine;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]-2,4,6-trimethyl-N-propan-2-ylbenzamide;1-(4-methoxyphenyl)-N-propan-2-ylindole-2-carboxamide;oxocopper;propan-2-amine;2,4,6-trimethylbenzoyl chloride
SMILESCC(C)N.COc1ccc(-n2c(C(=O)NC(C)C)cc3ccccc32)cc1.COc1ccc(-n2c(C(=O)O)cc3ccccc32)cc1.COc1ccc(-n2c(CN(C(=O)c3c(C)cc(C)cc3C)C(C)C)cc3ccccc32)cc1.COc1ccc(-n2c(CNC(C)C)cc3ccccc32)cc1.COc1ccc(Br)cc1.Cc1cc(C)c(C(=O)Cl)c(C)c1.O=C(O)c1cc2ccccc2[nH]1.O=[Cu].[2H]CF
InChIInChI=1S/C29H32N2O2.C19H20N2O2.C19H22N2O.C16H13NO3.C10H11ClO.C9H7NO2.C7H7BrO.C3H9N.CH3F.Cu.O/c1-19(2)30(29(32)28-21(4)15-20(3)16-22(28)5)18-25-17-23-9-7-8-10-27(23)31(25)24-11-13-26(33-6)14-12-24;1-13(2)20-19(22)18-12-14-6-4-5-7-17(14)21(18)15-8-10-16(23-3)11-9-15;1-14(2)20-13-17-12-15-6-4-5-7-19(15)21(17)16-8-10-18(22-3)11-9-16;1-20-13-8-6-12(7-9-13)17-14-5-3-2-4-11(14)10-15(17)16(18)19;1-6-4-7(2)9(10(11)12)8(3)5-6;11-9(12)8-5-6-3-1-2-4-7(6)10-8;1-9-7-4-2-6(8)3-5-7;1-3(2)4;1-2;;/h7-17,19H,18H2,1-6H3;4-13H,1-3H3,(H,20,22);4-12,14,20H,13H2,1-3H3;2-10H,1H3,(H,18,19);4-5H,1-3H3;1-5,10H,(H,11,12);2-5H,1H3;3H,4H2,1-2H3;1H3;;/i;;;;;;;;1D;;
InChIKeyPNDGXEJJHOHCQC-CDXTWVRVSA-N
MW2015.19 g/mol
LogP26.00
Rot. Bonds21

About 1-bromo-4-methoxybenzene;deuterio(fluoro)methane;1H-indole-2-carboxylic acid;1-(4-methoxyphenyl)indole-2-carboxylic acid;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]propan-2-amine;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]-2,4,6-trimethyl-N-propan-2-ylbenzamide;1-(4-methoxyphenyl)-N-propan-2-ylindole-2-carboxamide;oxocopper;propan-2-amine;2,4,6-trimethylbenzoyl chloride

1-bromo-4-methoxybenzene;deuterio(fluoro)methane;1H-indole-2-carboxylic acid;1-(4-methoxyphenyl)indole-2-carboxylic acid;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]propan-2-amine;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]-2,4,6-trimethyl-N-propan-2-ylbenzamide;1-(4-methoxyphenyl)-N-propan-2-ylindole-2-carboxamide;oxocopper;propan-2-amine;2,4,6-trimethylbenzoyl chloride (PubChem CID 160756085) has the molecular formula C113H124BrClCuFN9O13 and a molecular weight of 2015.19 g/mol. Its IUPAC name is 1-bromo-4-methoxybenzene;deuterio(fluoro)methane;1H-indole-2-carboxylic acid;1-(4-methoxyphenyl)indole-2-carboxylic acid;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]propan-2-amine;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]-2,4,6-trimethyl-N-propan-2-ylbenzamide;1-(4-methoxyphenyl)-N-propan-2-ylindole-2-carboxamide;oxocopper;propan-2-amine;2,4,6-trimethylbenzoyl chloride.

Molecular Properties

Compound Name1-bromo-4-methoxybenzene;deuterio(fluoro)methane;1H-indole-2-carboxylic acid;1-(4-methoxyphenyl)indole-2-carboxylic acid;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]propan-2-amine;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]-2,4,6-trimethyl-N-propan-2-ylbenzamide;1-(4-methoxyphenyl)-N-propan-2-ylindole-2-carboxamide;oxocopper;propan-2-amine;2,4,6-trimethylbenzoyl chloride
PubChem CID160756085
Molecular FormulaC113H124BrClCuFN9O13
Molecular Weight2015.19 g/mol
Exact Mass2011.75
IUPAC Name1-bromo-4-methoxybenzene;deuterio(fluoro)methane;1H-indole-2-carboxylic acid;1-(4-methoxyphenyl)indole-2-carboxylic acid;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]propan-2-amine;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]-2,4,6-trimethyl-N-propan-2-ylbenzamide;1-(4-methoxyphenyl)-N-propan-2-ylindole-2-carboxamide;oxocopper;propan-2-amine;2,4,6-trimethylbenzoyl chloride
SMILESCC(C)N.COc1ccc(-n2c(C(=O)NC(C)C)cc3ccccc32)cc1.COc1ccc(-n2c(C(=O)O)cc3ccccc32)cc1.COc1ccc(-n2c(CN(C(=O)c3c(C)cc(C)cc3C)C(C)C)cc3ccccc32)cc1.COc1ccc(-n2c(CNC(C)C)cc3ccccc32)cc1.COc1ccc(Br)cc1.Cc1cc(C)c(C(=O)Cl)c(C)c1.O=C(O)c1cc2ccccc2[nH]1.O=[Cu].[2H]CF
InChIInChI=1S/C29H32N2O2.C19H20N2O2.C19H22N2O.C16H13NO3.C10H11ClO.C9H7NO2.C7H7BrO.C3H9N.CH3F.Cu.O/c1-19(2)30(29(32)28-21(4)15-20(3)16-22(28)5)18-25-17-23-9-7-8-10-27(23)31(25)24-11-13-26(33-6)14-12-24;1-13(2)20-19(22)18-12-14-6-4-5-7-17(14)21(18)15-8-10-16(23-3)11-9-15;1-14(2)20-13-17-12-15-6-4-5-7-19(15)21(17)16-8-10-18(22-3)11-9-16;1-20-13-8-6-12(7-9-13)17-14-5-3-2-4-11(14)10-15(17)16(18)19;1-6-4-7(2)9(10(11)12)8(3)5-6;11-9(12)8-5-6-3-1-2-4-7(6)10-8;1-9-7-4-2-6(8)3-5-7;1-3(2)4;1-2;;/h7-17,19H,18H2,1-6H3;4-13H,1-3H3,(H,20,22);4-12,14,20H,13H2,1-3H3;2-10H,1H3,(H,18,19);4-5H,1-3H3;1-5,10H,(H,11,12);2-5H,1H3;3H,4H2,1-2H3;1H3;;/i;;;;;;;;1D;;
InChIKeyPNDGXEJJHOHCQC-CDXTWVRVSA-N
XLogP26.00
TPSA277.86 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms139
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002015.19
LogP ≤ 526.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-bromo-4-methoxybenzene;deuterio(fluoro)methane;1H-indole-2-carboxylic acid;1-(4-methoxyphenyl)indole-2-carboxylic acid;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]propan-2-amine;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]-2,4,6-trimethyl-N-propan-2-ylbenzamide;1-(4-methoxyphenyl)-N-propan-2-ylindole-2-carboxamide;oxocopper;propan-2-amine;2,4,6-trimethylbenzoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methoxybenzene;deuterio(fluoro)methane;1H-indole-2-carboxylic acid;1-(4-methoxyphenyl)indole-2-carboxylic acid;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]propan-2-amine;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]-2,4,6-trimethyl-N-propan-2-ylbenzamide;1-(4-methoxyphenyl)-N-propan-2-ylindole-2-carboxamide;oxocopper;propan-2-amine;2,4,6-trimethylbenzoyl chloride?
The IUPAC name of 1-bromo-4-methoxybenzene;deuterio(fluoro)methane;1H-indole-2-carboxylic acid;1-(4-methoxyphenyl)indole-2-carboxylic acid;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]propan-2-amine;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]-2,4,6-trimethyl-N-propan-2-ylbenzamide;1-(4-methoxyphenyl)-N-propan-2-ylindole-2-carboxamide;oxocopper;propan-2-amine;2,4,6-trimethylbenzoyl chloride (CID 160756085) is 1-bromo-4-methoxybenzene;deuterio(fluoro)methane;1H-indole-2-carboxylic acid;1-(4-methoxyphenyl)indole-2-carboxylic acid;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]propan-2-amine;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]-2,4,6-trimethyl-N-propan-2-ylbenzamide;1-(4-methoxyphenyl)-N-propan-2-ylindole-2-carboxamide;oxocopper;propan-2-amine;2,4,6-trimethylbenzoyl chloride.
What is the SMILES notation for 1-bromo-4-methoxybenzene;deuterio(fluoro)methane;1H-indole-2-carboxylic acid;1-(4-methoxyphenyl)indole-2-carboxylic acid;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]propan-2-amine;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]-2,4,6-trimethyl-N-propan-2-ylbenzamide;1-(4-methoxyphenyl)-N-propan-2-ylindole-2-carboxamide;oxocopper;propan-2-amine;2,4,6-trimethylbenzoyl chloride?
The canonical SMILES for 1-bromo-4-methoxybenzene;deuterio(fluoro)methane;1H-indole-2-carboxylic acid;1-(4-methoxyphenyl)indole-2-carboxylic acid;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]propan-2-amine;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]-2,4,6-trimethyl-N-propan-2-ylbenzamide;1-(4-methoxyphenyl)-N-propan-2-ylindole-2-carboxamide;oxocopper;propan-2-amine;2,4,6-trimethylbenzoyl chloride is CC(C)N.COc1ccc(-n2c(C(=O)NC(C)C)cc3ccccc32)cc1.COc1ccc(-n2c(C(=O)O)cc3ccccc32)cc1.COc1ccc(-n2c(CN(C(=O)c3c(C)cc(C)cc3C)C(C)C)cc3ccccc32)cc1.COc1ccc(-n2c(CNC(C)C)cc3ccccc32)cc1.COc1ccc(Br)cc1.Cc1cc(C)c(C(=O)Cl)c(C)c1.O=C(O)c1cc2ccccc2[nH]1.O=[Cu].[2H]CF.
What is the InChIKey of 1-bromo-4-methoxybenzene;deuterio(fluoro)methane;1H-indole-2-carboxylic acid;1-(4-methoxyphenyl)indole-2-carboxylic acid;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]propan-2-amine;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]-2,4,6-trimethyl-N-propan-2-ylbenzamide;1-(4-methoxyphenyl)-N-propan-2-ylindole-2-carboxamide;oxocopper;propan-2-amine;2,4,6-trimethylbenzoyl chloride?
The InChIKey is PNDGXEJJHOHCQC-CDXTWVRVSA-N. The full InChI is InChI=1S/C29H32N2O2.C19H20N2O2.C19H22N2O.C16H13NO3.C10H11ClO.C9H7NO2.C7H7BrO.C3H9N.CH3F.Cu.O/c1-19(2)30(29(32)28-21(4)15-20(3)16-22(28)5)18-25-17-23-9-7-8-10-27(23)31(25)24-11-13-26(33-6)14-12-24;1-13(2)20-19(22)18-12-14-6-4-5-7-17(14)21(18)15-8-10-16(23-3)11-9-15;1-14(2)20-13-17-12-15-6-4-5-7-19(15)21(17)16-8-10-18(22-3)11-9-16;1-20-13-8-6-12(7-9-13)17-14-5-3-2-4-11(14)10-15(17)16(18)19;1-6-4-7(2)9(10(11)12)8(3)5-6;11-9(12)8-5-6-3-1-2-4-7(6)10-8;1-9-7-4-2-6(8)3-5-7;1-3(2)4;1-2;;/h7-17,19H,18H2,1-6H3;4-13H,1-3H3,(H,20,22);4-12,14,20H,13H2,1-3H3;2-10H,1H3,(H,18,19);4-5H,1-3H3;1-5,10H,(H,11,12);2-5H,1H3;3H,4H2,1-2H3;1H3;;/i;;;;;;;;1D;;.
What are the key properties of 1-bromo-4-methoxybenzene;deuterio(fluoro)methane;1H-indole-2-carboxylic acid;1-(4-methoxyphenyl)indole-2-carboxylic acid;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]propan-2-amine;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]-2,4,6-trimethyl-N-propan-2-ylbenzamide;1-(4-methoxyphenyl)-N-propan-2-ylindole-2-carboxamide;oxocopper;propan-2-amine;2,4,6-trimethylbenzoyl chloride?
1-bromo-4-methoxybenzene;deuterio(fluoro)methane;1H-indole-2-carboxylic acid;1-(4-methoxyphenyl)indole-2-carboxylic acid;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]propan-2-amine;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]-2,4,6-trimethyl-N-propan-2-ylbenzamide;1-(4-methoxyphenyl)-N-propan-2-ylindole-2-carboxamide;oxocopper;propan-2-amine;2,4,6-trimethylbenzoyl chloride has a molecular weight of 2015.19 g/mol, XLogP of 26.00, 21 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methoxybenzene;deuterio(fluoro)methane;1H-indole-2-carboxylic acid;1-(4-methoxyphenyl)indole-2-carboxylic acid;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]propan-2-amine;N-[[1-(4-methoxyphenyl)indol-2-yl]methyl]-2,4,6-trimethyl-N-propan-2-ylbenzamide;1-(4-methoxyphenyl)-N-propan-2-ylindole-2-carboxamide;oxocopper;propan-2-amine;2,4,6-trimethylbenzoyl chloride is sourced from PubChem (CID 160756085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).