ethyl 3-bromo-2-oxopropanoate;ethyl 1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;ethyl 1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;2-(1H-indol-3-yl)-2-methylpropan-1-amine;methane;1-methylpiperazine;iodide

C90H134BrIN14O11 — CID 160886420

IUPACethyl 3-bromo-2-oxopropanoate;ethyl 1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;ethyl 1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;2-(1H-indol-3-yl)-2-methylpropan-1-amine;methane;1-methylpiperazine;iodide
SMILESC.C.C.C.CC(C)(CN)c1c[nH]c2ccccc12.CCOC(=O)C(=O)CBr.CCOC(=O)C1=CN(C(=O)N2CCN(C)CC2)CC(C)(C)c2c1[nH]c1ccccc21.CCOC(=O)C1=CN(C(=O)N2CC[N+](C)(C)CC2)CC(C)(C)c2c1[nH]c1ccccc21.CCOC(=O)C1=CNCC(C)(C)c2c1[nH]c1ccccc21.CN1CCNCC1.[I-]
InChIInChI=1S/C24H33N4O3.C23H30N4O3.C17H20N2O2.C12H16N2.C5H7BrO3.C5H12N2.4CH4.HI/c1-6-31-22(29)18-15-27(23(30)26-11-13-28(4,5)14-12-26)16-24(2,3)20-17-9-7-8-10-19(17)25-21(18)20;1-5-30-21(28)17-14-27(22(29)26-12-10-25(4)11-13-26)15-23(2,3)19-16-8-6-7-9-18(16)24-20(17)19;1-4-21-16(20)12-9-18-10-17(2,3)14-11-7-5-6-8-13(11)19-15(12)14;1-12(2,8-13)10-7-14-11-6-4-3-5-9(10)11;1-2-9-5(8)4(7)3-6;1-7-4-2-6-3-5-7;;;;;/h7-10,15,25H,6,11-14,16H2,1-5H3;6-9,14,24H,5,10-13,15H2,1-4H3;5-9,18-19H,4,10H2,1-3H3;3-7,14H,8,13H2,1-2H3;2-3H2,1H3;6H,2-5H2,1H3;4*1H4;1H/q+1;;;;;;;;;;/p-1
InChIKeyPRQKOCPYVOFCPA-UHFFFAOYSA-M
MW1794.96 g/mol
LogP11.15
Rot. Bonds11

About ethyl 3-bromo-2-oxopropanoate;ethyl 1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;ethyl 1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;2-(1H-indol-3-yl)-2-methylpropan-1-amine;methane;1-methylpiperazine;iodide

ethyl 3-bromo-2-oxopropanoate;ethyl 1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;ethyl 1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;2-(1H-indol-3-yl)-2-methylpropan-1-amine;methane;1-methylpiperazine;iodide (PubChem CID 160886420) has the molecular formula C90H134BrIN14O11 and a molecular weight of 1794.96 g/mol. Its IUPAC name is ethyl 3-bromo-2-oxopropanoate;ethyl 1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;ethyl 1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;2-(1H-indol-3-yl)-2-methylpropan-1-amine;methane;1-methylpiperazine;iodide.

Molecular Properties

Compound Nameethyl 3-bromo-2-oxopropanoate;ethyl 1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;ethyl 1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;2-(1H-indol-3-yl)-2-methylpropan-1-amine;methane;1-methylpiperazine;iodide
PubChem CID160886420
Molecular FormulaC90H134BrIN14O11
Molecular Weight1794.96 g/mol
Exact Mass1792.86
IUPAC Nameethyl 3-bromo-2-oxopropanoate;ethyl 1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;ethyl 1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;2-(1H-indol-3-yl)-2-methylpropan-1-amine;methane;1-methylpiperazine;iodide
SMILESC.C.C.C.CC(C)(CN)c1c[nH]c2ccccc12.CCOC(=O)C(=O)CBr.CCOC(=O)C1=CN(C(=O)N2CCN(C)CC2)CC(C)(C)c2c1[nH]c1ccccc21.CCOC(=O)C1=CN(C(=O)N2CC[N+](C)(C)CC2)CC(C)(C)c2c1[nH]c1ccccc21.CCOC(=O)C1=CNCC(C)(C)c2c1[nH]c1ccccc21.CN1CCNCC1.[I-]
InChIInChI=1S/C24H33N4O3.C23H30N4O3.C17H20N2O2.C12H16N2.C5H7BrO3.C5H12N2.4CH4.HI/c1-6-31-22(29)18-15-27(23(30)26-11-13-28(4,5)14-12-26)16-24(2,3)20-17-9-7-8-10-19(17)25-21(18)20;1-5-30-21(28)17-14-27(22(29)26-12-10-25(4)11-13-26)15-23(2,3)19-16-8-6-7-9-18(16)24-20(17)19;1-4-21-16(20)12-9-18-10-17(2,3)14-11-7-5-6-8-13(11)19-15(12)14;1-12(2,8-13)10-7-14-11-6-4-3-5-9(10)11;1-2-9-5(8)4(7)3-6;1-7-4-2-6-3-5-7;;;;;/h7-10,15,25H,6,11-14,16H2,1-5H3;6-9,14,24H,5,10-13,15H2,1-4H3;5-9,18-19H,4,10H2,1-3H3;3-7,14H,8,13H2,1-2H3;2-3H2,1H3;6H,2-5H2,1H3;4*1H4;1H/q+1;;;;;;;;;;/p-1
InChIKeyPRQKOCPYVOFCPA-UHFFFAOYSA-M
XLogP11.15
TPSA289.09 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001794.96
LogP ≤ 511.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze ethyl 3-bromo-2-oxopropanoate;ethyl 1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;ethyl 1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;2-(1H-indol-3-yl)-2-methylpropan-1-amine;methane;1-methylpiperazine;iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-oxopropanoate;ethyl 1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;ethyl 1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;2-(1H-indol-3-yl)-2-methylpropan-1-amine;methane;1-methylpiperazine;iodide?
The IUPAC name of ethyl 3-bromo-2-oxopropanoate;ethyl 1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;ethyl 1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;2-(1H-indol-3-yl)-2-methylpropan-1-amine;methane;1-methylpiperazine;iodide (CID 160886420) is ethyl 3-bromo-2-oxopropanoate;ethyl 1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;ethyl 1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;2-(1H-indol-3-yl)-2-methylpropan-1-amine;methane;1-methylpiperazine;iodide.
What is the SMILES notation for ethyl 3-bromo-2-oxopropanoate;ethyl 1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;ethyl 1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;2-(1H-indol-3-yl)-2-methylpropan-1-amine;methane;1-methylpiperazine;iodide?
The canonical SMILES for ethyl 3-bromo-2-oxopropanoate;ethyl 1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;ethyl 1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;2-(1H-indol-3-yl)-2-methylpropan-1-amine;methane;1-methylpiperazine;iodide is C.C.C.C.CC(C)(CN)c1c[nH]c2ccccc12.CCOC(=O)C(=O)CBr.CCOC(=O)C1=CN(C(=O)N2CCN(C)CC2)CC(C)(C)c2c1[nH]c1ccccc21.CCOC(=O)C1=CN(C(=O)N2CC[N+](C)(C)CC2)CC(C)(C)c2c1[nH]c1ccccc21.CCOC(=O)C1=CNCC(C)(C)c2c1[nH]c1ccccc21.CN1CCNCC1.[I-].
What is the InChIKey of ethyl 3-bromo-2-oxopropanoate;ethyl 1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;ethyl 1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;2-(1H-indol-3-yl)-2-methylpropan-1-amine;methane;1-methylpiperazine;iodide?
The InChIKey is PRQKOCPYVOFCPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H33N4O3.C23H30N4O3.C17H20N2O2.C12H16N2.C5H7BrO3.C5H12N2.4CH4.HI/c1-6-31-22(29)18-15-27(23(30)26-11-13-28(4,5)14-12-26)16-24(2,3)20-17-9-7-8-10-19(17)25-21(18)20;1-5-30-21(28)17-14-27(22(29)26-12-10-25(4)11-13-26)15-23(2,3)19-16-8-6-7-9-18(16)24-20(17)19;1-4-21-16(20)12-9-18-10-17(2,3)14-11-7-5-6-8-13(11)19-15(12)14;1-12(2,8-13)10-7-14-11-6-4-3-5-9(10)11;1-2-9-5(8)4(7)3-6;1-7-4-2-6-3-5-7;;;;;/h7-10,15,25H,6,11-14,16H2,1-5H3;6-9,14,24H,5,10-13,15H2,1-4H3;5-9,18-19H,4,10H2,1-3H3;3-7,14H,8,13H2,1-2H3;2-3H2,1H3;6H,2-5H2,1H3;4*1H4;1H/q+1;;;;;;;;;;/p-1.
What are the key properties of ethyl 3-bromo-2-oxopropanoate;ethyl 1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;ethyl 1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;2-(1H-indol-3-yl)-2-methylpropan-1-amine;methane;1-methylpiperazine;iodide?
ethyl 3-bromo-2-oxopropanoate;ethyl 1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;ethyl 1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;2-(1H-indol-3-yl)-2-methylpropan-1-amine;methane;1-methylpiperazine;iodide has a molecular weight of 1794.96 g/mol, XLogP of 11.15, 11 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2-oxopropanoate;ethyl 1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;ethyl 1,1-dimethyl-3-(4-methylpiperazine-1-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;2-(1H-indol-3-yl)-2-methylpropan-1-amine;methane;1-methylpiperazine;iodide is sourced from PubChem (CID 160886420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).