ethyl 3-[2-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate

C22H21BrN2O4 — CID 59406604

IUPACethyl 3-[2-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate
SMILESCCOC(=O)CCc1c(/C=C2\C(=O)Nc3cc(Br)ccc32)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C22H21BrN2O4/c1-2-29-20(27)9-8-14-18(24-16-4-3-5-19(26)21(14)16)11-15-13-7-6-12(23)10-17(13)25-22(15)28/h6-7,10-11,24H,2-5,8-9H2,1H3,(H,25,28)/b15-11-
InChIKeyQHOWWOYYKRSVSN-PTNGSMBKSA-N
MW457.32 g/mol
LogP4.28
Rot. Bonds5

About ethyl 3-[2-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate

ethyl 3-[2-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate (PubChem CID 59406604) has the molecular formula C22H21BrN2O4 and a molecular weight of 457.32 g/mol. Its IUPAC name is ethyl 3-[2-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate
PubChem CID59406604
Molecular FormulaC22H21BrN2O4
Molecular Weight457.32 g/mol
Exact Mass456.07
IUPAC Nameethyl 3-[2-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate
SMILESCCOC(=O)CCc1c(/C=C2\C(=O)Nc3cc(Br)ccc32)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C22H21BrN2O4/c1-2-29-20(27)9-8-14-18(24-16-4-3-5-19(26)21(14)16)11-15-13-7-6-12(23)10-17(13)25-22(15)28/h6-7,10-11,24H,2-5,8-9H2,1H3,(H,25,28)/b15-11-
InChIKeyQHOWWOYYKRSVSN-PTNGSMBKSA-N
XLogP4.28
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-[2-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[2-[(Z)-[6-(4-hydroxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate
CID 46846542
ethyl 3-[2-[(Z)-(5-methyl-2-oxo-1,6-dihydroindol-6-id-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;yttrium
CID 59406641
3-[2-[(Z)-(6-bromo-2-sulfanylidene-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 46847378
ethyl 3-[2-[(Z)-[6-[4-[3-[2-[(Z)-[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoyloxy]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate
CID 173111357
ethyl 3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoate
CID 59406631
ethyl 3-[2-[(Z)-[5-[(4-methoxyphenyl)methylamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate
CID 46846547
ethyl 3-[2-[(Z)-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate
CID 59406634
3-[2-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 68791797
3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 68789962
3-[2-[[5-[(4-methoxybenzoyl)amino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 68789647
3-[[3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-oxo-1,5,6,7-tetrahydroindol-2-yl]methylidene]-5-pyrrolidin-1-ylsulfonyl-1H-indol-2-one
CID 68789979
3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 68791156

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate?
The IUPAC name of ethyl 3-[2-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate (CID 59406604) is ethyl 3-[2-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate is CCOC(=O)CCc1c(/C=C2\C(=O)Nc3cc(Br)ccc32)[nH]c2c1C(=O)CCC2.
What is the InChIKey of ethyl 3-[2-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate?
The InChIKey is QHOWWOYYKRSVSN-PTNGSMBKSA-N. The full InChI is InChI=1S/C22H21BrN2O4/c1-2-29-20(27)9-8-14-18(24-16-4-3-5-19(26)21(14)16)11-15-13-7-6-12(23)10-17(13)25-22(15)28/h6-7,10-11,24H,2-5,8-9H2,1H3,(H,25,28)/b15-11-.
What are the key properties of ethyl 3-[2-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate?
ethyl 3-[2-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate has a molecular weight of 457.32 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate is sourced from PubChem (CID 59406604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).