(3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[(4-methoxyphenyl)methyl]-1H-indol-2-one

C33H28N4O3 — CID 134130155

IUPAC(3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[(4-methoxyphenyl)methyl]-1H-indol-2-one
SMILESCOc1ccc(Cc2ccc3c(c2)/C(=C/c2cccc(OCc4cn(Cc5ccccc5)nn4)c2)C(=O)N3)cc1
InChIInChI=1S/C33H28N4O3/c1-39-28-13-10-23(11-14-28)16-26-12-15-32-30(18-26)31(33(38)34-32)19-25-8-5-9-29(17-25)40-22-27-21-37(36-35-27)20-24-6-3-2-4-7-24/h2-15,17-19,21H,16,20,22H2,1H3,(H,34,38)/b31-19-
InChIKeyAEMXDWYDUXLRRU-DXJNIWACSA-N
MW528.61 g/mol
LogP6.00
Rot. Bonds9

About (3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[(4-methoxyphenyl)methyl]-1H-indol-2-one

(3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[(4-methoxyphenyl)methyl]-1H-indol-2-one (PubChem CID 134130155) has the molecular formula C33H28N4O3 and a molecular weight of 528.61 g/mol. Its IUPAC name is (3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[(4-methoxyphenyl)methyl]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[(4-methoxyphenyl)methyl]-1H-indol-2-one
PubChem CID134130155
Molecular FormulaC33H28N4O3
Molecular Weight528.61 g/mol
Exact Mass528.22
IUPAC Name(3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[(4-methoxyphenyl)methyl]-1H-indol-2-one
SMILESCOc1ccc(Cc2ccc3c(c2)/C(=C/c2cccc(OCc4cn(Cc5ccccc5)nn4)c2)C(=O)N3)cc1
InChIInChI=1S/C33H28N4O3/c1-39-28-13-10-23(11-14-28)16-26-12-15-32-30(18-26)31(33(38)34-32)19-25-8-5-9-29(17-25)40-22-27-21-37(36-35-27)20-24-6-3-2-4-7-24/h2-15,17-19,21H,16,20,22H2,1H3,(H,34,38)/b31-19-
InChIKeyAEMXDWYDUXLRRU-DXJNIWACSA-N
XLogP6.00
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[(4-methoxyphenyl)methyl]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[(4-methoxyphenyl)methyl]-1H-indol-2-one (CID 134130155) is (3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[(4-methoxyphenyl)methyl]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[(4-methoxyphenyl)methyl]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[(4-methoxyphenyl)methyl]-1H-indol-2-one is COc1ccc(Cc2ccc3c(c2)/C(=C/c2cccc(OCc4cn(Cc5ccccc5)nn4)c2)C(=O)N3)cc1.
What is the InChIKey of (3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[(4-methoxyphenyl)methyl]-1H-indol-2-one?
The InChIKey is AEMXDWYDUXLRRU-DXJNIWACSA-N. The full InChI is InChI=1S/C33H28N4O3/c1-39-28-13-10-23(11-14-28)16-26-12-15-32-30(18-26)31(33(38)34-32)19-25-8-5-9-29(17-25)40-22-27-21-37(36-35-27)20-24-6-3-2-4-7-24/h2-15,17-19,21H,16,20,22H2,1H3,(H,34,38)/b31-19-.
What are the key properties of (3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[(4-methoxyphenyl)methyl]-1H-indol-2-one?
(3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[(4-methoxyphenyl)methyl]-1H-indol-2-one has a molecular weight of 528.61 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-5-[(4-methoxyphenyl)methyl]-1H-indol-2-one is sourced from PubChem (CID 134130155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).