propan-2-yl 4-[(5-bromo-7-ethyl-2-oxo-1H-indol-3-ylidene)amino]benzoate

C20H19BrN2O3 — CID 135838591

IUPACpropan-2-yl 4-[(5-bromo-7-ethyl-2-oxo-1H-indol-3-ylidene)amino]benzoate
SMILESCCc1cc(Br)cc2c1NC(=O)/C2=N\c1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C20H19BrN2O3/c1-4-12-9-14(21)10-16-17(12)23-19(24)18(16)22-15-7-5-13(6-8-15)20(25)26-11(2)3/h5-11H,4H2,1-3H3,(H,22,23,24)
InChIKeyWXVXZQVTXTUZOS-UHFFFAOYSA-N
MW415.29 g/mol
LogP4.65
Rot. Bonds4

About propan-2-yl 4-[(5-bromo-7-ethyl-2-oxo-1H-indol-3-ylidene)amino]benzoate

propan-2-yl 4-[(5-bromo-7-ethyl-2-oxo-1H-indol-3-ylidene)amino]benzoate (PubChem CID 135838591) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is propan-2-yl 4-[(5-bromo-7-ethyl-2-oxo-1H-indol-3-ylidene)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(5-bromo-7-ethyl-2-oxo-1H-indol-3-ylidene)amino]benzoate
PubChem CID135838591
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Namepropan-2-yl 4-[(5-bromo-7-ethyl-2-oxo-1H-indol-3-ylidene)amino]benzoate
SMILESCCc1cc(Br)cc2c1NC(=O)/C2=N\c1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C20H19BrN2O3/c1-4-12-9-14(21)10-16-17(12)23-19(24)18(16)22-15-7-5-13(6-8-15)20(25)26-11(2)3/h5-11H,4H2,1-3H3,(H,22,23,24)
InChIKeyWXVXZQVTXTUZOS-UHFFFAOYSA-N
XLogP4.65
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate
CID 135559304
5-bromo-3-(4-ethoxyphenyl)imino-7-methyl-1H-indol-2-one
CID 135559696
butyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate
CID 135559310
propyl 4-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]benzoate
CID 135559348
propan-2-yl 4-ethylbenzoate
CID 583760
5-bromo-7-methyl-3-(4-nitrophenyl)imino-1H-indol-2-one
CID 135559733
5-bromo-3-[4-(4-tert-butylphenoxy)phenyl]imino-7-methyl-1H-indol-2-one
CID 135559714
propan-2-yl 4-[(4-bromobenzoyl)oxymethyl]benzoate
CID 1305384
propan-2-yl 4-bromo-2-ethylbenzoate
CID 22568988
5-bromo-7-methyl-3-(4-naphthalen-1-yloxyphenyl)imino-1H-indol-2-one
CID 135559686
5-bromo-3-(4-bromophenyl)imino-6-chloro-7-methyl-1H-indol-2-one
CID 135559779
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(5-bromo-7-ethyl-2-oxo-1H-indol-3-ylidene)amino]benzoate?
The IUPAC name of propan-2-yl 4-[(5-bromo-7-ethyl-2-oxo-1H-indol-3-ylidene)amino]benzoate (CID 135838591) is propan-2-yl 4-[(5-bromo-7-ethyl-2-oxo-1H-indol-3-ylidene)amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(5-bromo-7-ethyl-2-oxo-1H-indol-3-ylidene)amino]benzoate?
The canonical SMILES for propan-2-yl 4-[(5-bromo-7-ethyl-2-oxo-1H-indol-3-ylidene)amino]benzoate is CCc1cc(Br)cc2c1NC(=O)/C2=N\c1ccc(C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-[(5-bromo-7-ethyl-2-oxo-1H-indol-3-ylidene)amino]benzoate?
The InChIKey is WXVXZQVTXTUZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-4-12-9-14(21)10-16-17(12)23-19(24)18(16)22-15-7-5-13(6-8-15)20(25)26-11(2)3/h5-11H,4H2,1-3H3,(H,22,23,24).
What are the key properties of propan-2-yl 4-[(5-bromo-7-ethyl-2-oxo-1H-indol-3-ylidene)amino]benzoate?
propan-2-yl 4-[(5-bromo-7-ethyl-2-oxo-1H-indol-3-ylidene)amino]benzoate has a molecular weight of 415.29 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(5-bromo-7-ethyl-2-oxo-1H-indol-3-ylidene)amino]benzoate is sourced from PubChem (CID 135838591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).