2-(2-bromo-4-methoxyphenoxy)-N-[(2-methyl-6-nitro-1H-indol-3-yl)methylideneamino]acetamide

C19H17BrN4O5 — CID 3099781

IUPAC2-(2-bromo-4-methoxyphenoxy)-N-[(2-methyl-6-nitro-1H-indol-3-yl)methylideneamino]acetamide
SMILESCOc1ccc(OCC(=O)NN=Cc2c(C)[nH]c3cc([N+](=O)[O-])ccc23)c(Br)c1
InChIInChI=1S/C19H17BrN4O5/c1-11-15(14-5-3-12(24(26)27)7-17(14)22-11)9-21-23-19(25)10-29-18-6-4-13(28-2)8-16(18)20/h3-9,22H,10H2,1-2H3,(H,23,25)
InChIKeyIQRLXCGEVJUEBL-UHFFFAOYSA-N
MW461.27 g/mol
LogP3.68
Rot. Bonds7

About 2-(2-bromo-4-methoxyphenoxy)-N-[(2-methyl-6-nitro-1H-indol-3-yl)methylideneamino]acetamide

2-(2-bromo-4-methoxyphenoxy)-N-[(2-methyl-6-nitro-1H-indol-3-yl)methylideneamino]acetamide (PubChem CID 3099781) has the molecular formula C19H17BrN4O5 and a molecular weight of 461.27 g/mol. Its IUPAC name is 2-(2-bromo-4-methoxyphenoxy)-N-[(2-methyl-6-nitro-1H-indol-3-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-methoxyphenoxy)-N-[(2-methyl-6-nitro-1H-indol-3-yl)methylideneamino]acetamide
PubChem CID3099781
Molecular FormulaC19H17BrN4O5
Molecular Weight461.27 g/mol
Exact Mass460.04
IUPAC Name2-(2-bromo-4-methoxyphenoxy)-N-[(2-methyl-6-nitro-1H-indol-3-yl)methylideneamino]acetamide
SMILESCOc1ccc(OCC(=O)NN=Cc2c(C)[nH]c3cc([N+](=O)[O-])ccc23)c(Br)c1
InChIInChI=1S/C19H17BrN4O5/c1-11-15(14-5-3-12(24(26)27)7-17(14)22-11)9-21-23-19(25)10-29-18-6-4-13(28-2)8-16(18)20/h3-9,22H,10H2,1-2H3,(H,23,25)
InChIKeyIQRLXCGEVJUEBL-UHFFFAOYSA-N
XLogP3.68
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.27
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4-methylphenoxy)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 594133
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide
CID 135643548
2-(2-bromo-4-methylphenoxy)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6875539
2-(4-bromonaphthalen-1-yl)oxy-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 135419996
2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 3714973
N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 5089183
2-(2-bromo-4-methoxyphenoxy)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 3995344
2-(2-bromo-4-nitrophenoxy)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 5442415
2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136791869
2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 1165506
4-bromo-N-[(E)-(2-methyl-5-nitro-1H-indol-3-yl)methylideneamino]benzamide
CID 135571937
2-(2-bromo-4-nitrophenoxy)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 46502473

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methoxyphenoxy)-N-[(2-methyl-6-nitro-1H-indol-3-yl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-methoxyphenoxy)-N-[(2-methyl-6-nitro-1H-indol-3-yl)methylideneamino]acetamide (CID 3099781) is 2-(2-bromo-4-methoxyphenoxy)-N-[(2-methyl-6-nitro-1H-indol-3-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-methoxyphenoxy)-N-[(2-methyl-6-nitro-1H-indol-3-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-methoxyphenoxy)-N-[(2-methyl-6-nitro-1H-indol-3-yl)methylideneamino]acetamide is COc1ccc(OCC(=O)NN=Cc2c(C)[nH]c3cc([N+](=O)[O-])ccc23)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methoxyphenoxy)-N-[(2-methyl-6-nitro-1H-indol-3-yl)methylideneamino]acetamide?
The InChIKey is IQRLXCGEVJUEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O5/c1-11-15(14-5-3-12(24(26)27)7-17(14)22-11)9-21-23-19(25)10-29-18-6-4-13(28-2)8-16(18)20/h3-9,22H,10H2,1-2H3,(H,23,25).
What are the key properties of 2-(2-bromo-4-methoxyphenoxy)-N-[(2-methyl-6-nitro-1H-indol-3-yl)methylideneamino]acetamide?
2-(2-bromo-4-methoxyphenoxy)-N-[(2-methyl-6-nitro-1H-indol-3-yl)methylideneamino]acetamide has a molecular weight of 461.27 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methoxyphenoxy)-N-[(2-methyl-6-nitro-1H-indol-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 3099781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).