(3E)-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one

C27H25NO5 — CID 127032669

IUPAC(3E)-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one
SMILESC=C(c1ccc(OC)c(/C=C2/C(=O)Nc3ccccc32)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H25NO5/c1-16(18-14-24(31-3)26(33-5)25(15-18)32-4)17-10-11-23(30-2)19(12-17)13-21-20-8-6-7-9-22(20)28-27(21)29/h6-15H,1H2,2-5H3,(H,28,29)/b21-13+
InChIKeyDPNSQRMFIOZQRM-FYJGNVAPSA-N
MW443.50 g/mol
LogP5.28
Rot. Bonds7

About (3E)-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one

(3E)-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one (PubChem CID 127032669) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (3E)-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one
PubChem CID127032669
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name(3E)-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one
SMILESC=C(c1ccc(OC)c(/C=C2/C(=O)Nc3ccccc32)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H25NO5/c1-16(18-14-24(31-3)26(33-5)25(15-18)32-4)17-10-11-23(30-2)19(12-17)13-21-20-8-6-7-9-22(20)28-27(21)29/h6-15H,1H2,2-5H3,(H,28,29)/b21-13+
InChIKeyDPNSQRMFIOZQRM-FYJGNVAPSA-N
XLogP5.28
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one (CID 127032669) is (3E)-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one is C=C(c1ccc(OC)c(/C=C2/C(=O)Nc3ccccc32)c1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (3E)-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is DPNSQRMFIOZQRM-FYJGNVAPSA-N. The full InChI is InChI=1S/C27H25NO5/c1-16(18-14-24(31-3)26(33-5)25(15-18)32-4)17-10-11-23(30-2)19(12-17)13-21-20-8-6-7-9-22(20)28-27(21)29/h6-15H,1H2,2-5H3,(H,28,29)/b21-13+.
What are the key properties of (3E)-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one?
(3E)-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 443.50 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 127032669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).