1-chloroethyl 2-(1-methyl-6-nitroindol-3-yl)ethanimidate;3-[1-(1-hydroxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;1H-indole;methane;1-(1-methoxyethyl)indole;3-[1-(1-methoxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;2-[1-(1-methoxyethyl)indol-3-yl]-2-oxoacetyl chloride

C93H88Cl2N14O17 — CID 157269150

IUPAC1-chloroethyl 2-(1-methyl-6-nitroindol-3-yl)ethanimidate;3-[1-(1-hydroxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;1H-indole;methane;1-(1-methoxyethyl)indole;3-[1-(1-methoxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;2-[1-(1-methoxyethyl)indol-3-yl]-2-oxoacetyl chloride
SMILESC.CC(O)n1cc(C2=C(c3cn(C)c4cc([N+](=O)[O-])ccc34)C(=O)NC2=O)c2ccccc21.COC(C)n1cc(C(=O)C(=O)Cl)c2ccccc21.COC(C)n1cc(C2=C(c3cn(C)c4cc([N+](=O)[O-])ccc34)C(=O)NC2=O)c2ccccc21.COC(C)n1ccc2ccccc21.[H]/N=C(/Cc1cn(C)c2cc([N+](=O)[O-])ccc12)OC(C)Cl.c1ccc2[nH]ccc2c1
InChIInChI=1S/C24H20N4O5.C23H18N4O5.C13H14ClN3O3.C13H12ClNO3.C11H13NO.C8H7N.CH4/c1-13(33-3)27-12-18(15-6-4-5-7-19(15)27)22-21(23(29)25-24(22)30)17-11-26(2)20-10-14(28(31)32)8-9-16(17)20;1-12(28)26-11-17(14-5-3-4-6-18(14)26)21-20(22(29)24-23(21)30)16-10-25(2)19-9-13(27(31)32)7-8-15(16)19;1-8(14)20-13(15)5-9-7-16(2)12-6-10(17(18)19)3-4-11(9)12;1-8(18-2)15-7-10(12(16)13(14)17)9-5-3-4-6-11(9)15;1-9(13-2)12-8-7-10-5-3-4-6-11(10)12;1-2-4-8-7(3-1)5-6-9-8;/h4-13H,1-3H3,(H,25,29,30);3-12,28H,1-2H3,(H,24,29,30);3-4,6-8,15H,5H2,1-2H3;3-8H,1-2H3;3-9H,1-2H3;1-6,9H;1H4/b;;15-13-;;;;
InChIKeyAYIIKLIRFAYWJT-RMQKSOKLSA-N
MW1744.71 g/mol
LogP18.46
Rot. Bonds19

About 1-chloroethyl 2-(1-methyl-6-nitroindol-3-yl)ethanimidate;3-[1-(1-hydroxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;1H-indole;methane;1-(1-methoxyethyl)indole;3-[1-(1-methoxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;2-[1-(1-methoxyethyl)indol-3-yl]-2-oxoacetyl chloride

1-chloroethyl 2-(1-methyl-6-nitroindol-3-yl)ethanimidate;3-[1-(1-hydroxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;1H-indole;methane;1-(1-methoxyethyl)indole;3-[1-(1-methoxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;2-[1-(1-methoxyethyl)indol-3-yl]-2-oxoacetyl chloride (PubChem CID 157269150) has the molecular formula C93H88Cl2N14O17 and a molecular weight of 1744.71 g/mol. Its IUPAC name is 1-chloroethyl 2-(1-methyl-6-nitroindol-3-yl)ethanimidate;3-[1-(1-hydroxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;1H-indole;methane;1-(1-methoxyethyl)indole;3-[1-(1-methoxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;2-[1-(1-methoxyethyl)indol-3-yl]-2-oxoacetyl chloride.

Molecular Properties

Compound Name1-chloroethyl 2-(1-methyl-6-nitroindol-3-yl)ethanimidate;3-[1-(1-hydroxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;1H-indole;methane;1-(1-methoxyethyl)indole;3-[1-(1-methoxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;2-[1-(1-methoxyethyl)indol-3-yl]-2-oxoacetyl chloride
PubChem CID157269150
Molecular FormulaC93H88Cl2N14O17
Molecular Weight1744.71 g/mol
Exact Mass1742.58
IUPAC Name1-chloroethyl 2-(1-methyl-6-nitroindol-3-yl)ethanimidate;3-[1-(1-hydroxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;1H-indole;methane;1-(1-methoxyethyl)indole;3-[1-(1-methoxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;2-[1-(1-methoxyethyl)indol-3-yl]-2-oxoacetyl chloride
SMILESC.CC(O)n1cc(C2=C(c3cn(C)c4cc([N+](=O)[O-])ccc34)C(=O)NC2=O)c2ccccc21.COC(C)n1cc(C(=O)C(=O)Cl)c2ccccc21.COC(C)n1cc(C2=C(c3cn(C)c4cc([N+](=O)[O-])ccc34)C(=O)NC2=O)c2ccccc21.COC(C)n1ccc2ccccc21.[H]/N=C(/Cc1cn(C)c2cc([N+](=O)[O-])ccc12)OC(C)Cl.c1ccc2[nH]ccc2c1
InChIInChI=1S/C24H20N4O5.C23H18N4O5.C13H14ClN3O3.C13H12ClNO3.C11H13NO.C8H7N.CH4/c1-13(33-3)27-12-18(15-6-4-5-7-19(15)27)22-21(23(29)25-24(22)30)17-11-26(2)20-10-14(28(31)32)8-9-16(17)20;1-12(28)26-11-17(14-5-3-4-6-18(14)26)21-20(22(29)24-23(21)30)16-10-25(2)19-9-13(27(31)32)7-8-15(16)19;1-8(14)20-13(15)5-9-7-16(2)12-6-10(17(18)19)3-4-11(9)12;1-8(18-2)15-7-10(12(16)13(14)17)9-5-3-4-6-11(9)15;1-9(13-2)12-8-7-10-5-3-4-6-11(10)12;1-2-4-8-7(3-1)5-6-9-8;/h4-13H,1-3H3,(H,25,29,30);3-12,28H,1-2H3,(H,24,29,30);3-4,6-8,15H,5H2,1-2H3;3-8H,1-2H3;3-9H,1-2H3;1-6,9H;1H4/b;;15-13-;;;;
InChIKeyAYIIKLIRFAYWJT-RMQKSOKLSA-N
XLogP18.46
TPSA387.20 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001744.71
LogP ≤ 518.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-chloroethyl 2-(1-methyl-6-nitroindol-3-yl)ethanimidate;3-[1-(1-hydroxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;1H-indole;methane;1-(1-methoxyethyl)indole;3-[1-(1-methoxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;2-[1-(1-methoxyethyl)indol-3-yl]-2-oxoacetyl chloride with MolForge

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Related Compounds

5-[3-(2-aminoethyl)indol-1-yl]-2-(hydroxymethyl)oxolan-3-ol;5-chloro-2-ethyl-3-methyloxolane;2-(2,4-dinitrophenyl)-N-[2-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethyl]acetamide;N'-[2-[1-(5-ethyl-4-methyloxolan-2-yl)indol-3-yl]ethyl]-N,N-dimethylmethanimidamide;N'-[2-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethyl]-N,N-dimethylmethanimidamide;N'-[2-(1H-indol-3-yl)ethyl]-N,N-dimethylmethanimidamide
CID 157708383
1,6-dimethylindole;3-(1,6-dimethylindol-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione;2-(1,6-dimethylindol-3-yl)-2-oxoacetyl chloride;1-(1H-indol-3-yl)-N,N-dimethylmethanamine;6-methyl-1H-indole;N-[(1-methylindol-3-yl)methyl]methanimine;1-methyl-3-(2-propan-2-yloxyprop-2-enyl)indole;oxalyl dichloride
CID 158959711
2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;1H-indole;methane;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
CID 159939491
benzoyl chloride;6-fluoro-1H-indole;6-fluoro-1-methylindole;1-(6-fluoro-1-methylindol-3-yl)-3-nitro-1-phenylpropan-2-ol;2-(6-fluoro-1-methylindol-3-yl)-2-phenylacetaldehyde;2-(6-fluoro-1-methylindol-3-yl)-2-phenylethanol;(6-fluoro-1-methylindol-3-yl)-phenylmethanone;6-fluoro-1-methyl-3-(1-phenylethenyl)indole
CID 160047600
azane;ethane;methanamine;1-methylindole;2-(1-methylindol-3-yl)-2-oxoacetyl chloride;3-(1-methylindol-3-yl)-4-phenylfuran-2,5-dione;tetrakis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);bis(N-methylmethanamine);nitromethane;oxalyl dichloride;2-phenylacetic acid;trichlorotitanium
CID 161338473
2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;1H-indole;methane;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;pyridin-4-amine
CID 161831933

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl 2-(1-methyl-6-nitroindol-3-yl)ethanimidate;3-[1-(1-hydroxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;1H-indole;methane;1-(1-methoxyethyl)indole;3-[1-(1-methoxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;2-[1-(1-methoxyethyl)indol-3-yl]-2-oxoacetyl chloride?
The IUPAC name of 1-chloroethyl 2-(1-methyl-6-nitroindol-3-yl)ethanimidate;3-[1-(1-hydroxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;1H-indole;methane;1-(1-methoxyethyl)indole;3-[1-(1-methoxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;2-[1-(1-methoxyethyl)indol-3-yl]-2-oxoacetyl chloride (CID 157269150) is 1-chloroethyl 2-(1-methyl-6-nitroindol-3-yl)ethanimidate;3-[1-(1-hydroxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;1H-indole;methane;1-(1-methoxyethyl)indole;3-[1-(1-methoxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;2-[1-(1-methoxyethyl)indol-3-yl]-2-oxoacetyl chloride.
What is the SMILES notation for 1-chloroethyl 2-(1-methyl-6-nitroindol-3-yl)ethanimidate;3-[1-(1-hydroxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;1H-indole;methane;1-(1-methoxyethyl)indole;3-[1-(1-methoxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;2-[1-(1-methoxyethyl)indol-3-yl]-2-oxoacetyl chloride?
The canonical SMILES for 1-chloroethyl 2-(1-methyl-6-nitroindol-3-yl)ethanimidate;3-[1-(1-hydroxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;1H-indole;methane;1-(1-methoxyethyl)indole;3-[1-(1-methoxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;2-[1-(1-methoxyethyl)indol-3-yl]-2-oxoacetyl chloride is C.CC(O)n1cc(C2=C(c3cn(C)c4cc([N+](=O)[O-])ccc34)C(=O)NC2=O)c2ccccc21.COC(C)n1cc(C(=O)C(=O)Cl)c2ccccc21.COC(C)n1cc(C2=C(c3cn(C)c4cc([N+](=O)[O-])ccc34)C(=O)NC2=O)c2ccccc21.COC(C)n1ccc2ccccc21.[H]/N=C(/Cc1cn(C)c2cc([N+](=O)[O-])ccc12)OC(C)Cl.c1ccc2[nH]ccc2c1.
What is the InChIKey of 1-chloroethyl 2-(1-methyl-6-nitroindol-3-yl)ethanimidate;3-[1-(1-hydroxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;1H-indole;methane;1-(1-methoxyethyl)indole;3-[1-(1-methoxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;2-[1-(1-methoxyethyl)indol-3-yl]-2-oxoacetyl chloride?
The InChIKey is AYIIKLIRFAYWJT-RMQKSOKLSA-N. The full InChI is InChI=1S/C24H20N4O5.C23H18N4O5.C13H14ClN3O3.C13H12ClNO3.C11H13NO.C8H7N.CH4/c1-13(33-3)27-12-18(15-6-4-5-7-19(15)27)22-21(23(29)25-24(22)30)17-11-26(2)20-10-14(28(31)32)8-9-16(17)20;1-12(28)26-11-17(14-5-3-4-6-18(14)26)21-20(22(29)24-23(21)30)16-10-25(2)19-9-13(27(31)32)7-8-15(16)19;1-8(14)20-13(15)5-9-7-16(2)12-6-10(17(18)19)3-4-11(9)12;1-8(18-2)15-7-10(12(16)13(14)17)9-5-3-4-6-11(9)15;1-9(13-2)12-8-7-10-5-3-4-6-11(10)12;1-2-4-8-7(3-1)5-6-9-8;/h4-13H,1-3H3,(H,25,29,30);3-12,28H,1-2H3,(H,24,29,30);3-4,6-8,15H,5H2,1-2H3;3-8H,1-2H3;3-9H,1-2H3;1-6,9H;1H4/b;;15-13-;;;;.
What are the key properties of 1-chloroethyl 2-(1-methyl-6-nitroindol-3-yl)ethanimidate;3-[1-(1-hydroxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;1H-indole;methane;1-(1-methoxyethyl)indole;3-[1-(1-methoxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;2-[1-(1-methoxyethyl)indol-3-yl]-2-oxoacetyl chloride?
1-chloroethyl 2-(1-methyl-6-nitroindol-3-yl)ethanimidate;3-[1-(1-hydroxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;1H-indole;methane;1-(1-methoxyethyl)indole;3-[1-(1-methoxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;2-[1-(1-methoxyethyl)indol-3-yl]-2-oxoacetyl chloride has a molecular weight of 1744.71 g/mol, XLogP of 18.46, 19 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl 2-(1-methyl-6-nitroindol-3-yl)ethanimidate;3-[1-(1-hydroxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;1H-indole;methane;1-(1-methoxyethyl)indole;3-[1-(1-methoxyethyl)indol-3-yl]-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione;2-[1-(1-methoxyethyl)indol-3-yl]-2-oxoacetyl chloride is sourced from PubChem (CID 157269150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).