4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate

C113H109BrN16O20 — CID 159235829

IUPAC4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate
SMILESCCC(=O)c1cn(CC)c2cc(OC)ccc12.CCn1c(N)c(C(=O)OC)c2ccc([N+](=O)[O-])cc21.CCn1c(NC(=O)c2ccc(Br)cc2)c(C#N)c2ccc([N+](=O)[O-])cc21.CCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c2ccc([N+](=O)[O-])cc21.CCn1cc(C(=O)C(C)C)c2ccc(OC)cc21.CCn1cc(C(=O)c2ccccc2)c2cc(OC)ccc21.CCn1cc(C(=O)c2ccccc2)c2ccc(OC)cc21
InChIInChI=1S/C18H13BrN4O3.C18H13N5O5.2C18H17NO2.C15H19NO2.C14H17NO2.C12H13N3O4/c1-2-22-16-9-13(23(25)26)7-8-14(16)15(10-20)17(22)21-18(24)11-3-5-12(19)6-4-11;1-2-21-16-9-13(23(27)28)6-7-14(16)15(10-19)17(21)20-18(24)11-4-3-5-12(8-11)22(25)26;1-3-19-12-16(18(20)13-7-5-4-6-8-13)15-11-14(21-2)9-10-17(15)19;1-3-19-12-16(18(20)13-7-5-4-6-8-13)15-10-9-14(21-2)11-17(15)19;1-5-16-9-13(15(17)10(2)3)12-7-6-11(18-4)8-14(12)16;1-4-14(16)12-9-15(5-2)13-8-10(17-3)6-7-11(12)13;1-3-14-9-6-7(15(17)18)4-5-8(9)10(11(14)13)12(16)19-2/h3-9H,2H2,1H3,(H,21,24);3-9H,2H2,1H3,(H,20,24);2*4-12H,3H2,1-2H3;6-10H,5H2,1-4H3;6-9H,4-5H2,1-3H3;4-6H,3,13H2,1-2H3
InChIKeyULLRMLFUYDCBDY-UHFFFAOYSA-N
MW2091.11 g/mol
LogP24.57
Rot. Bonds28

About 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate

4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate (PubChem CID 159235829) has the molecular formula C113H109BrN16O20 and a molecular weight of 2091.11 g/mol. Its IUPAC name is 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate.

Molecular Properties

Compound Name4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate
PubChem CID159235829
Molecular FormulaC113H109BrN16O20
Molecular Weight2091.11 g/mol
Exact Mass2088.72
IUPAC Name4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate
SMILESCCC(=O)c1cn(CC)c2cc(OC)ccc12.CCn1c(N)c(C(=O)OC)c2ccc([N+](=O)[O-])cc21.CCn1c(NC(=O)c2ccc(Br)cc2)c(C#N)c2ccc([N+](=O)[O-])cc21.CCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c2ccc([N+](=O)[O-])cc21.CCn1cc(C(=O)C(C)C)c2ccc(OC)cc21.CCn1cc(C(=O)c2ccccc2)c2cc(OC)ccc21.CCn1cc(C(=O)c2ccccc2)c2ccc(OC)cc21
InChIInChI=1S/C18H13BrN4O3.C18H13N5O5.2C18H17NO2.C15H19NO2.C14H17NO2.C12H13N3O4/c1-2-22-16-9-13(23(25)26)7-8-14(16)15(10-20)17(22)21-18(24)11-3-5-12(19)6-4-11;1-2-21-16-9-13(23(27)28)6-7-14(16)15(10-19)17(21)20-18(24)11-4-3-5-12(8-11)22(25)26;1-3-19-12-16(18(20)13-7-5-4-6-8-13)15-11-14(21-2)9-10-17(15)19;1-3-19-12-16(18(20)13-7-5-4-6-8-13)15-10-9-14(21-2)11-17(15)19;1-5-16-9-13(15(17)10(2)3)12-7-6-11(18-4)8-14(12)16;1-4-14(16)12-9-15(5-2)13-8-10(17-3)6-7-11(12)13;1-3-14-9-6-7(15(17)18)4-5-8(9)10(11(14)13)12(16)19-2/h3-9H,2H2,1H3,(H,21,24);3-9H,2H2,1H3,(H,20,24);2*4-12H,3H2,1-2H3;6-10H,5H2,1-4H3;6-9H,4-5H2,1-3H3;4-6H,3,13H2,1-2H3
InChIKeyULLRMLFUYDCBDY-UHFFFAOYSA-N
XLogP24.57
TPSA470.37 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds28
Heavy Atoms150
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002091.11
LogP ≤ 524.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate?
The IUPAC name of 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate (CID 159235829) is 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate.
What is the SMILES notation for 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate?
The canonical SMILES for 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate is CCC(=O)c1cn(CC)c2cc(OC)ccc12.CCn1c(N)c(C(=O)OC)c2ccc([N+](=O)[O-])cc21.CCn1c(NC(=O)c2ccc(Br)cc2)c(C#N)c2ccc([N+](=O)[O-])cc21.CCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c2ccc([N+](=O)[O-])cc21.CCn1cc(C(=O)C(C)C)c2ccc(OC)cc21.CCn1cc(C(=O)c2ccccc2)c2cc(OC)ccc21.CCn1cc(C(=O)c2ccccc2)c2ccc(OC)cc21.
What is the InChIKey of 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate?
The InChIKey is ULLRMLFUYDCBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O3.C18H13N5O5.2C18H17NO2.C15H19NO2.C14H17NO2.C12H13N3O4/c1-2-22-16-9-13(23(25)26)7-8-14(16)15(10-20)17(22)21-18(24)11-3-5-12(19)6-4-11;1-2-21-16-9-13(23(27)28)6-7-14(16)15(10-19)17(21)20-18(24)11-4-3-5-12(8-11)22(25)26;1-3-19-12-16(18(20)13-7-5-4-6-8-13)15-11-14(21-2)9-10-17(15)19;1-3-19-12-16(18(20)13-7-5-4-6-8-13)15-10-9-14(21-2)11-17(15)19;1-5-16-9-13(15(17)10(2)3)12-7-6-11(18-4)8-14(12)16;1-4-14(16)12-9-15(5-2)13-8-10(17-3)6-7-11(12)13;1-3-14-9-6-7(15(17)18)4-5-8(9)10(11(14)13)12(16)19-2/h3-9H,2H2,1H3,(H,21,24);3-9H,2H2,1H3,(H,20,24);2*4-12H,3H2,1-2H3;6-10H,5H2,1-4H3;6-9H,4-5H2,1-3H3;4-6H,3,13H2,1-2H3.
What are the key properties of 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate?
4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate has a molecular weight of 2091.11 g/mol, XLogP of 24.57, 28 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate is sourced from PubChem (CID 159235829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).