ethyl 4-bromo-8-(5-nitro-2-phenylindol-1-yl)-6-oxooctanoate

C24H25BrN2O5 — CID 67285304

IUPACethyl 4-bromo-8-(5-nitro-2-phenylindol-1-yl)-6-oxooctanoate
SMILESCCOC(=O)CCC(Br)CC(=O)CCn1c(-c2ccccc2)cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C24H25BrN2O5/c1-2-32-24(29)11-8-19(25)16-21(28)12-13-26-22-10-9-20(27(30)31)14-18(22)15-23(26)17-6-4-3-5-7-17/h3-7,9-10,14-15,19H,2,8,11-13,16H2,1H3
InChIKeyFYYDZMLSEJDJAZ-UHFFFAOYSA-N
MW501.38 g/mol
LogP5.67
Rot. Bonds11

About ethyl 4-bromo-8-(5-nitro-2-phenylindol-1-yl)-6-oxooctanoate

ethyl 4-bromo-8-(5-nitro-2-phenylindol-1-yl)-6-oxooctanoate (PubChem CID 67285304) has the molecular formula C24H25BrN2O5 and a molecular weight of 501.38 g/mol. Its IUPAC name is ethyl 4-bromo-8-(5-nitro-2-phenylindol-1-yl)-6-oxooctanoate.

Molecular Properties

Compound Nameethyl 4-bromo-8-(5-nitro-2-phenylindol-1-yl)-6-oxooctanoate
PubChem CID67285304
Molecular FormulaC24H25BrN2O5
Molecular Weight501.38 g/mol
Exact Mass500.09
IUPAC Nameethyl 4-bromo-8-(5-nitro-2-phenylindol-1-yl)-6-oxooctanoate
SMILESCCOC(=O)CCC(Br)CC(=O)CCn1c(-c2ccccc2)cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C24H25BrN2O5/c1-2-32-24(29)11-8-19(25)16-21(28)12-13-26-22-10-9-20(27(30)31)14-18(22)15-23(26)17-6-4-3-5-7-17/h3-7,9-10,14-15,19H,2,8,11-13,16H2,1H3
InChIKeyFYYDZMLSEJDJAZ-UHFFFAOYSA-N
XLogP5.67
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.38
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

(5-nitro-2-phenylindol-1-yl) pentanoate
CID 174628968
2-(5-nitro-2-phenylindol-1-yl)butanoic acid
CID 67285037
ethyl 4-hydroxy-4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate
CID 141237772
ethyl 5-nitro-1-propylindole-2-carboxylate
CID 12068604
ethyl 3-(5-nitroindol-1-yl)hexanoate
CID 67427314
ethyl 3-(5-nitroindazol-1-yl)propanoate;quinoline
CID 158247616
1-butyl-2-(4-nitrophenyl)indole
CID 12654268
ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate
CID 6420649
diethyl 2-(6-nitrobenzotriazol-1-yl)pentanedioate
CID 139233653
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702423
1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid
CID 70281391

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-8-(5-nitro-2-phenylindol-1-yl)-6-oxooctanoate?
The IUPAC name of ethyl 4-bromo-8-(5-nitro-2-phenylindol-1-yl)-6-oxooctanoate (CID 67285304) is ethyl 4-bromo-8-(5-nitro-2-phenylindol-1-yl)-6-oxooctanoate.
What is the SMILES notation for ethyl 4-bromo-8-(5-nitro-2-phenylindol-1-yl)-6-oxooctanoate?
The canonical SMILES for ethyl 4-bromo-8-(5-nitro-2-phenylindol-1-yl)-6-oxooctanoate is CCOC(=O)CCC(Br)CC(=O)CCn1c(-c2ccccc2)cc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of ethyl 4-bromo-8-(5-nitro-2-phenylindol-1-yl)-6-oxooctanoate?
The InChIKey is FYYDZMLSEJDJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O5/c1-2-32-24(29)11-8-19(25)16-21(28)12-13-26-22-10-9-20(27(30)31)14-18(22)15-23(26)17-6-4-3-5-7-17/h3-7,9-10,14-15,19H,2,8,11-13,16H2,1H3.
What are the key properties of ethyl 4-bromo-8-(5-nitro-2-phenylindol-1-yl)-6-oxooctanoate?
ethyl 4-bromo-8-(5-nitro-2-phenylindol-1-yl)-6-oxooctanoate has a molecular weight of 501.38 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-8-(5-nitro-2-phenylindol-1-yl)-6-oxooctanoate is sourced from PubChem (CID 67285304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).