1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;methane;bis(1-(2-methoxyethyl)indol-4-amine);1-(2-methoxyethyl)-4-nitroindole;4-nitro-1H-indole

C62H79BrClN11O12 — CID 158010121

About 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;methane;bis(1-(2-methoxyethyl)indol-4-amine);1-(2-methoxyethyl)-4-nitroindole;4-nitro-1H-indole

1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;methane;bis(1-(2-methoxyethyl)indol-4-amine);1-(2-methoxyethyl)-4-nitroindole;4-nitro-1H-indole (PubChem CID 158010121) has the molecular formula C62H79BrClN11O12 and a molecular weight of 1285.74 g/mol. Its IUPAC name is 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;methane;bis(1-(2-methoxyethyl)indol-4-amine);1-(2-methoxyethyl)-4-nitroindole;4-nitro-1H-indole.

Molecular Properties

• Compound Name: 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;methane;bis(1-(2-methoxyethyl)indol-4-amine);1-(2-methoxyethyl)-4-nitroindole;4-nitro-1H-indole
• PubChem CID: 158010121
• Molecular Formula: C62H79BrClN11O12
• Molecular Weight: 1285.74 g/mol
• Exact Mass: 1283.48
• IUPAC Name: 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;methane;bis(1-(2-methoxyethyl)indol-4-amine);1-(2-methoxyethyl)-4-nitroindole;4-nitro-1H-indole
• SMILES: C.C.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.CCO.COCCBr.COCCn1ccc2c(N)cccc21.COCCn1ccc2c(N)cccc21.COCCn1ccc2c([N+](=O)[O-])cccc21.O=[N+]([O-])c1cccc2[nH]ccc12
• InChI: InChI=1S/C14H12ClN3O3.C11H12N2O3.2C11H14N2O.C8H6N2O2.C3H7BrO.C2H6O.2CH4/c1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-16-8-7-12-6-5-9-10(12)3-2-4-11(9)13(14)15;2*1-14-8-7-13-6-5-9-10(12)3-2-4-11(9)13;11-10(12)8-3-1-2-7-6(8)4-5-9-7;1-5-3-2-4;1-2-3;;/h3-8H,1H2,2H3,(H,17,19);2-6H,7-8H2,1H3;2*2-6H,7-8,12H2,1H3;1-5,9H;2-3H2,1H3;3H,2H2,1H3;2*1H4
• InChIKey: FETYCXCXMXWBJX-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 299.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.74
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;methane;bis(1-(2-methoxyethyl)indol-4-amine);1-(2-methoxyethyl)-4-nitroindole;4-nitro-1H-indole?

The IUPAC name of 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;methane;bis(1-(2-methoxyethyl)indol-4-amine);1-(2-methoxyethyl)-4-nitroindole;4-nitro-1H-indole (CID 158010121) is 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;methane;bis(1-(2-methoxyethyl)indol-4-amine);1-(2-methoxyethyl)-4-nitroindole;4-nitro-1H-indole.

What is the SMILES notation for 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;methane;bis(1-(2-methoxyethyl)indol-4-amine);1-(2-methoxyethyl)-4-nitroindole;4-nitro-1H-indole?

The canonical SMILES for 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;methane;bis(1-(2-methoxyethyl)indol-4-amine);1-(2-methoxyethyl)-4-nitroindole;4-nitro-1H-indole is C.C.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.CCO.COCCBr.COCCn1ccc2c(N)cccc21.COCCn1ccc2c(N)cccc21.COCCn1ccc2c([N+](=O)[O-])cccc21.O=[N+]([O-])c1cccc2[nH]ccc12.

What is the InChIKey of 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;methane;bis(1-(2-methoxyethyl)indol-4-amine);1-(2-methoxyethyl)-4-nitroindole;4-nitro-1H-indole?

The InChIKey is FETYCXCXMXWBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3.C11H12N2O3.2C11H14N2O.C8H6N2O2.C3H7BrO.C2H6O.2CH4/c1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-16-8-7-12-6-5-9-10(12)3-2-4-11(9)13(14)15;2*1-14-8-7-13-6-5-9-10(12)3-2-4-11(9)13;11-10(12)8-3-1-2-7-6(8)4-5-9-7;1-5-3-2-4;1-2-3;;/h3-8H,1H2,2H3,(H,17,19);2-6H,7-8H2,1H3;2*2-6H,7-8,12H2,1H3;1-5,9H;2-3H2,1H3;3H,2H2,1H3;2*1H4.

What are the key properties of 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;methane;bis(1-(2-methoxyethyl)indol-4-amine);1-(2-methoxyethyl)-4-nitroindole;4-nitro-1H-indole?

1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;methane;bis(1-(2-methoxyethyl)indol-4-amine);1-(2-methoxyethyl)-4-nitroindole;4-nitro-1H-indole has a molecular weight of 1285.74 g/mol, XLogP of 13.37, 18 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;ethanol;methane;bis(1-(2-methoxyethyl)indol-4-amine);1-(2-methoxyethyl)-4-nitroindole;4-nitro-1H-indole is sourced from PubChem (CID 158010121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).