butyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate

C19H17BrN2O3 — CID 135559310

IUPACbutyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate
SMILESCCCCOC(=O)c1ccc(/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C19H17BrN2O3/c1-2-3-10-25-19(24)12-4-7-14(8-5-12)21-17-15-11-13(20)6-9-16(15)22-18(17)23/h4-9,11H,2-3,10H2,1H3,(H,21,22,23)
InChIKeyOFEUMUGSHMLJSL-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.48
Rot. Bonds5

About butyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate

butyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate (PubChem CID 135559310) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is butyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate
PubChem CID135559310
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Namebutyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate
SMILESCCCCOC(=O)c1ccc(/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C19H17BrN2O3/c1-2-3-10-25-19(24)12-4-7-14(8-5-12)21-17-15-11-13(20)6-9-16(15)22-18(17)23/h4-9,11H,2-3,10H2,1H3,(H,21,22,23)
InChIKeyOFEUMUGSHMLJSL-UHFFFAOYSA-N
XLogP4.48
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

propyl 4-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]benzoate
CID 135559348
5-bromo-3-(4-ethoxyphenyl)imino-1H-indol-2-one
CID 135460924
4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-N-(4-ethoxyphenyl)benzamide
CID 135832490
5-bromo-3-(4-fluorophenyl)imino-1H-indol-2-one
CID 135559321
propan-2-yl 4-[(5-bromo-7-ethyl-2-oxo-1H-indol-3-ylidene)amino]benzoate
CID 135838591
octadecyl 4-bromobenzoate
CID 543643
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-[(6-methylidene-3-oxo-1,2,4-triazin-5-ylidene)amino]benzoate
CID 137268654
4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate
CID 91733678
heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate
CID 3094542
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate?
The IUPAC name of butyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate (CID 135559310) is butyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate.
What is the SMILES notation for butyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate?
The canonical SMILES for butyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate is CCCCOC(=O)c1ccc(/N=C2\C(=O)Nc3ccc(Br)cc32)cc1.
What is the InChIKey of butyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate?
The InChIKey is OFEUMUGSHMLJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-2-3-10-25-19(24)12-4-7-14(8-5-12)21-17-15-11-13(20)6-9-16(15)22-18(17)23/h4-9,11H,2-3,10H2,1H3,(H,21,22,23).
What are the key properties of butyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate?
butyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate has a molecular weight of 401.26 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate is sourced from PubChem (CID 135559310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).