(2Z)-1-acetyl-2-[[3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methylidene]indol-3-one

C25H27NO6 — CID 177077658

IUPAC(2Z)-1-acetyl-2-[[3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methylidene]indol-3-one
SMILESCOc1cc(/C=C2/C(=O)c3ccccc3N2C(C)=O)ccc1OCCOC1CCCCO1
InChIInChI=1S/C25H27NO6/c1-17(27)26-20-8-4-3-7-19(20)25(28)21(26)15-18-10-11-22(23(16-18)29-2)30-13-14-32-24-9-5-6-12-31-24/h3-4,7-8,10-11,15-16,24H,5-6,9,12-14H2,1-2H3/b21-15-
InChIKeyHZTGNAIZXZVCEK-QNGOZBTKSA-N
MW437.49 g/mol
LogP4.21
Rot. Bonds7

About (2Z)-1-acetyl-2-[[3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methylidene]indol-3-one

(2Z)-1-acetyl-2-[[3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methylidene]indol-3-one (PubChem CID 177077658) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is (2Z)-1-acetyl-2-[[3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methylidene]indol-3-one.

Molecular Properties

Compound Name(2Z)-1-acetyl-2-[[3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methylidene]indol-3-one
PubChem CID177077658
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name(2Z)-1-acetyl-2-[[3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methylidene]indol-3-one
SMILESCOc1cc(/C=C2/C(=O)c3ccccc3N2C(C)=O)ccc1OCCOC1CCCCO1
InChIInChI=1S/C25H27NO6/c1-17(27)26-20-8-4-3-7-19(20)25(28)21(26)15-18-10-11-22(23(16-18)29-2)30-13-14-32-24-9-5-6-12-31-24/h3-4,7-8,10-11,15-16,24H,5-6,9,12-14H2,1-2H3/b21-15-
InChIKeyHZTGNAIZXZVCEK-QNGOZBTKSA-N
XLogP4.21
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z)-1-acetyl-2-[[3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methylidene]indol-3-one with MolForge

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Related Compounds

N-[4-[(Z)-(1-acetyl-3-oxoindol-2-ylidene)methyl]-2-methoxyphenyl]-2-morpholin-4-ylacetamide
CID 176510393
2-[3-[4-(cyclobutylidenemethyl)-2-methoxyphenoxy]propoxy]oxane;methanamine
CID 143437489
(2S)-2-[3-(2-methoxyphenoxy)propoxy]oxane
CID 100761288
methyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate
CID 72616107
ethyl 2-[5-amino-2-[2-(oxan-2-yloxy)ethoxy]phenoxy]acetate
CID 59442440
2-hydroxy-1-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
CID 71216693
1-acetyl-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2790040
2-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane
CID 46182882
2-[2-(2-bromophenoxy)ethoxy]oxane
CID 11087925
2-chloro-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid
CID 146457189
methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 126507881
2-(2-phenoxyethoxy)oxane
CID 11736193

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-acetyl-2-[[3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methylidene]indol-3-one?
The IUPAC name of (2Z)-1-acetyl-2-[[3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methylidene]indol-3-one (CID 177077658) is (2Z)-1-acetyl-2-[[3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methylidene]indol-3-one.
What is the SMILES notation for (2Z)-1-acetyl-2-[[3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methylidene]indol-3-one?
The canonical SMILES for (2Z)-1-acetyl-2-[[3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methylidene]indol-3-one is COc1cc(/C=C2/C(=O)c3ccccc3N2C(C)=O)ccc1OCCOC1CCCCO1.
What is the InChIKey of (2Z)-1-acetyl-2-[[3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methylidene]indol-3-one?
The InChIKey is HZTGNAIZXZVCEK-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H27NO6/c1-17(27)26-20-8-4-3-7-19(20)25(28)21(26)15-18-10-11-22(23(16-18)29-2)30-13-14-32-24-9-5-6-12-31-24/h3-4,7-8,10-11,15-16,24H,5-6,9,12-14H2,1-2H3/b21-15-.
What are the key properties of (2Z)-1-acetyl-2-[[3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methylidene]indol-3-one?
(2Z)-1-acetyl-2-[[3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methylidene]indol-3-one has a molecular weight of 437.49 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-acetyl-2-[[3-methoxy-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methylidene]indol-3-one is sourced from PubChem (CID 177077658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).