ethyl (E)-4-[[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]amino]-4-oxobut-2-enoate

C22H19ClN4O3 — CID 22122424

IUPACethyl (E)-4-[[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]amino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1ccc2ncnc(N3CCc4ccc(Cl)cc43)c2c1
InChIInChI=1S/C22H19ClN4O3/c1-2-30-21(29)8-7-20(28)26-16-5-6-18-17(12-16)22(25-13-24-18)27-10-9-14-3-4-15(23)11-19(14)27/h3-8,11-13H,2,9-10H2,1H3,(H,26,28)/b8-7+
InChIKeyUJBNYQWNECXGGC-BQYQJAHWSA-N
MW422.87 g/mol
LogP4.04
Rot. Bonds5

About ethyl (E)-4-[[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]amino]-4-oxobut-2-enoate

ethyl (E)-4-[[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]amino]-4-oxobut-2-enoate (PubChem CID 22122424) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is ethyl (E)-4-[[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]amino]-4-oxobut-2-enoate
PubChem CID22122424
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Nameethyl (E)-4-[[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]amino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1ccc2ncnc(N3CCc4ccc(Cl)cc43)c2c1
InChIInChI=1S/C22H19ClN4O3/c1-2-30-21(29)8-7-20(28)26-16-5-6-18-17(12-16)22(25-13-24-18)27-10-9-14-3-4-15(23)11-19(14)27/h3-8,11-13H,2,9-10H2,1H3,(H,26,28)/b8-7+
InChIKeyUJBNYQWNECXGGC-BQYQJAHWSA-N
XLogP4.04
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]amino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]amino]-4-oxobut-2-enoate (CID 22122424) is ethyl (E)-4-[[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]amino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]amino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)Nc1ccc2ncnc(N3CCc4ccc(Cl)cc43)c2c1.
What is the InChIKey of ethyl (E)-4-[[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]amino]-4-oxobut-2-enoate?
The InChIKey is UJBNYQWNECXGGC-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-2-30-21(29)8-7-20(28)26-16-5-6-18-17(12-16)22(25-13-24-18)27-10-9-14-3-4-15(23)11-19(14)27/h3-8,11-13H,2,9-10H2,1H3,(H,26,28)/b8-7+.
What are the key properties of ethyl (E)-4-[[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]amino]-4-oxobut-2-enoate?
ethyl (E)-4-[[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]amino]-4-oxobut-2-enoate has a molecular weight of 422.87 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 22122424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).