(2E)-2-[2-oxo-1-[[4-(4-phenylbutoxy)phenyl]methyl]indol-3-ylidene]acetic acid

C27H25NO4 — CID 58101384

IUPAC(2E)-2-[2-oxo-1-[[4-(4-phenylbutoxy)phenyl]methyl]indol-3-ylidene]acetic acid
SMILESO=C(O)/C=C1/C(=O)N(Cc2ccc(OCCCCc3ccccc3)cc2)c2ccccc21
InChIInChI=1S/C27H25NO4/c29-26(30)18-24-23-11-4-5-12-25(23)28(27(24)31)19-21-13-15-22(16-14-21)32-17-7-6-10-20-8-2-1-3-9-20/h1-5,8-9,11-16,18H,6-7,10,17,19H2,(H,29,30)/b24-18+
InChIKeyQTKKDVDTSJXBMJ-HKOYGPOVSA-N
MW427.50 g/mol
LogP5.10
Rot. Bonds9

About (2E)-2-[2-oxo-1-[[4-(4-phenylbutoxy)phenyl]methyl]indol-3-ylidene]acetic acid

(2E)-2-[2-oxo-1-[[4-(4-phenylbutoxy)phenyl]methyl]indol-3-ylidene]acetic acid (PubChem CID 58101384) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is (2E)-2-[2-oxo-1-[[4-(4-phenylbutoxy)phenyl]methyl]indol-3-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[2-oxo-1-[[4-(4-phenylbutoxy)phenyl]methyl]indol-3-ylidene]acetic acid
PubChem CID58101384
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name(2E)-2-[2-oxo-1-[[4-(4-phenylbutoxy)phenyl]methyl]indol-3-ylidene]acetic acid
SMILESO=C(O)/C=C1/C(=O)N(Cc2ccc(OCCCCc3ccccc3)cc2)c2ccccc21
InChIInChI=1S/C27H25NO4/c29-26(30)18-24-23-11-4-5-12-25(23)28(27(24)31)19-21-13-15-22(16-14-21)32-17-7-6-10-20-8-2-1-3-9-20/h1-5,8-9,11-16,18H,6-7,10,17,19H2,(H,29,30)/b24-18+
InChIKeyQTKKDVDTSJXBMJ-HKOYGPOVSA-N
XLogP5.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid
CID 58101368
2-(1-benzyl-2-oxoindol-3-ylidene)acetamide
CID 76656051
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid
CID 11725612
2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione
CID 11515611
methyl (2E)-2-[1-[(4-nitrophenyl)methyl]-2-oxoindol-3-ylidene]acetate
CID 132556997
(3Z)-1-benzyl-3-[(E)-3-phenylprop-2-enylidene]indol-2-one
CID 122182254
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
4-(4-phenylbutoxy)benzamide
CID 11963163
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(3Z)-3-(1-benzyl-2-oxoindol-3-ylidene)-2-oxopropyl]oxan-2-yl]methyl acetate
CID 155515102
N-chloro-2-[4-(4-phenylbutoxy)phenyl]ethanamine
CID 89281693
1,4-bis(6-phenoxyhexyl)benzene
CID 86175301
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-oxo-1-[[4-(4-phenylbutoxy)phenyl]methyl]indol-3-ylidene]acetic acid?
The IUPAC name of (2E)-2-[2-oxo-1-[[4-(4-phenylbutoxy)phenyl]methyl]indol-3-ylidene]acetic acid (CID 58101384) is (2E)-2-[2-oxo-1-[[4-(4-phenylbutoxy)phenyl]methyl]indol-3-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[2-oxo-1-[[4-(4-phenylbutoxy)phenyl]methyl]indol-3-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[2-oxo-1-[[4-(4-phenylbutoxy)phenyl]methyl]indol-3-ylidene]acetic acid is O=C(O)/C=C1/C(=O)N(Cc2ccc(OCCCCc3ccccc3)cc2)c2ccccc21.
What is the InChIKey of (2E)-2-[2-oxo-1-[[4-(4-phenylbutoxy)phenyl]methyl]indol-3-ylidene]acetic acid?
The InChIKey is QTKKDVDTSJXBMJ-HKOYGPOVSA-N. The full InChI is InChI=1S/C27H25NO4/c29-26(30)18-24-23-11-4-5-12-25(23)28(27(24)31)19-21-13-15-22(16-14-21)32-17-7-6-10-20-8-2-1-3-9-20/h1-5,8-9,11-16,18H,6-7,10,17,19H2,(H,29,30)/b24-18+.
What are the key properties of (2E)-2-[2-oxo-1-[[4-(4-phenylbutoxy)phenyl]methyl]indol-3-ylidene]acetic acid?
(2E)-2-[2-oxo-1-[[4-(4-phenylbutoxy)phenyl]methyl]indol-3-ylidene]acetic acid has a molecular weight of 427.50 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-oxo-1-[[4-(4-phenylbutoxy)phenyl]methyl]indol-3-ylidene]acetic acid is sourced from PubChem (CID 58101384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).