1-butanoyl-3-[[2-[(E)-(1-butanoyl-2-oxoindol-3-ylidene)methyl]furan-3-yl]methylidene]indol-2-one

C30H26N2O5 — CID 66986486

IUPAC1-butanoyl-3-[[2-[(E)-(1-butanoyl-2-oxoindol-3-ylidene)methyl]furan-3-yl]methylidene]indol-2-one
SMILESCCCC(=O)N1C(=O)C(=Cc2ccoc2/C=C2/C(=O)N(C(=O)CCC)c3ccccc32)c2ccccc21
InChIInChI=1S/C30H26N2O5/c1-3-9-27(33)31-24-13-7-5-11-20(24)22(29(31)35)17-19-15-16-37-26(19)18-23-21-12-6-8-14-25(21)32(30(23)36)28(34)10-4-2/h5-8,11-18H,3-4,9-10H2,1-2H3/b22-17?,23-18+
InChIKeyIIBHUGIYGSKUPK-MJGZFPFJSA-N
MW494.55 g/mol
LogP5.71
Rot. Bonds6

About 1-butanoyl-3-[[2-[(E)-(1-butanoyl-2-oxoindol-3-ylidene)methyl]furan-3-yl]methylidene]indol-2-one

1-butanoyl-3-[[2-[(E)-(1-butanoyl-2-oxoindol-3-ylidene)methyl]furan-3-yl]methylidene]indol-2-one (PubChem CID 66986486) has the molecular formula C30H26N2O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is 1-butanoyl-3-[[2-[(E)-(1-butanoyl-2-oxoindol-3-ylidene)methyl]furan-3-yl]methylidene]indol-2-one.

Molecular Properties

Compound Name1-butanoyl-3-[[2-[(E)-(1-butanoyl-2-oxoindol-3-ylidene)methyl]furan-3-yl]methylidene]indol-2-one
PubChem CID66986486
Molecular FormulaC30H26N2O5
Molecular Weight494.55 g/mol
Exact Mass494.18
IUPAC Name1-butanoyl-3-[[2-[(E)-(1-butanoyl-2-oxoindol-3-ylidene)methyl]furan-3-yl]methylidene]indol-2-one
SMILESCCCC(=O)N1C(=O)C(=Cc2ccoc2/C=C2/C(=O)N(C(=O)CCC)c3ccccc32)c2ccccc21
InChIInChI=1S/C30H26N2O5/c1-3-9-27(33)31-24-13-7-5-11-20(24)22(29(31)35)17-19-15-16-37-26(19)18-23-21-12-6-8-14-25(21)32(30(23)36)28(34)10-4-2/h5-8,11-18H,3-4,9-10H2,1-2H3/b22-17?,23-18+
InChIKeyIIBHUGIYGSKUPK-MJGZFPFJSA-N
XLogP5.71
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-butanoyl-3-[[2-[(E)-(1-butanoyl-2-oxoindol-3-ylidene)methyl]furan-3-yl]methylidene]indol-2-one?
The IUPAC name of 1-butanoyl-3-[[2-[(E)-(1-butanoyl-2-oxoindol-3-ylidene)methyl]furan-3-yl]methylidene]indol-2-one (CID 66986486) is 1-butanoyl-3-[[2-[(E)-(1-butanoyl-2-oxoindol-3-ylidene)methyl]furan-3-yl]methylidene]indol-2-one.
What is the SMILES notation for 1-butanoyl-3-[[2-[(E)-(1-butanoyl-2-oxoindol-3-ylidene)methyl]furan-3-yl]methylidene]indol-2-one?
The canonical SMILES for 1-butanoyl-3-[[2-[(E)-(1-butanoyl-2-oxoindol-3-ylidene)methyl]furan-3-yl]methylidene]indol-2-one is CCCC(=O)N1C(=O)C(=Cc2ccoc2/C=C2/C(=O)N(C(=O)CCC)c3ccccc32)c2ccccc21.
What is the InChIKey of 1-butanoyl-3-[[2-[(E)-(1-butanoyl-2-oxoindol-3-ylidene)methyl]furan-3-yl]methylidene]indol-2-one?
The InChIKey is IIBHUGIYGSKUPK-MJGZFPFJSA-N. The full InChI is InChI=1S/C30H26N2O5/c1-3-9-27(33)31-24-13-7-5-11-20(24)22(29(31)35)17-19-15-16-37-26(19)18-23-21-12-6-8-14-25(21)32(30(23)36)28(34)10-4-2/h5-8,11-18H,3-4,9-10H2,1-2H3/b22-17?,23-18+.
What are the key properties of 1-butanoyl-3-[[2-[(E)-(1-butanoyl-2-oxoindol-3-ylidene)methyl]furan-3-yl]methylidene]indol-2-one?
1-butanoyl-3-[[2-[(E)-(1-butanoyl-2-oxoindol-3-ylidene)methyl]furan-3-yl]methylidene]indol-2-one has a molecular weight of 494.55 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyl-3-[[2-[(E)-(1-butanoyl-2-oxoindol-3-ylidene)methyl]furan-3-yl]methylidene]indol-2-one is sourced from PubChem (CID 66986486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).