4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxo-4-phenylindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

C35H28F3N3O4 — CID 156695732

IUPAC4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxo-4-phenylindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C=C3C(=O)N(CCN4CCOCC4)c4cccc(-c5ccccc5)c43)c(O)c2)c(C(F)(F)F)c1
InChIInChI=1S/C35H28F3N3O4/c36-35(37,38)29-19-23(22-39)9-12-32(29)45-26-11-10-25(31(42)21-26)20-28-33-27(24-5-2-1-3-6-24)7-4-8-30(33)41(34(28)43)14-13-40-15-17-44-18-16-40/h1-12,19-21,42H,13-18H2
InChIKeyMNQJMEHLJMVKCO-UHFFFAOYSA-N
MW611.62 g/mol
LogP6.96
Rot. Bonds7

About 4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxo-4-phenylindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxo-4-phenylindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 156695732) has the molecular formula C35H28F3N3O4 and a molecular weight of 611.62 g/mol. Its IUPAC name is 4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxo-4-phenylindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxo-4-phenylindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID156695732
Molecular FormulaC35H28F3N3O4
Molecular Weight611.62 g/mol
Exact Mass611.20
IUPAC Name4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxo-4-phenylindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C=C3C(=O)N(CCN4CCOCC4)c4cccc(-c5ccccc5)c43)c(O)c2)c(C(F)(F)F)c1
InChIInChI=1S/C35H28F3N3O4/c36-35(37,38)29-19-23(22-39)9-12-32(29)45-26-11-10-25(31(42)21-26)20-28-33-27(24-5-2-1-3-6-24)7-4-8-30(33)41(34(28)43)14-13-40-15-17-44-18-16-40/h1-12,19-21,42H,13-18H2
InChIKeyMNQJMEHLJMVKCO-UHFFFAOYSA-N
XLogP6.96
TPSA86.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.62
LogP ≤ 56.96
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 4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxo-4-phenylindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxo-4-phenylindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 156695732) is 4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxo-4-phenylindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxo-4-phenylindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxo-4-phenylindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc(C=C3C(=O)N(CCN4CCOCC4)c4cccc(-c5ccccc5)c43)c(O)c2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxo-4-phenylindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is MNQJMEHLJMVKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F3N3O4/c36-35(37,38)29-19-23(22-39)9-12-32(29)45-26-11-10-25(31(42)21-26)20-28-33-27(24-5-2-1-3-6-24)7-4-8-30(33)41(34(28)43)14-13-40-15-17-44-18-16-40/h1-12,19-21,42H,13-18H2.
What are the key properties of 4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxo-4-phenylindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxo-4-phenylindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 611.62 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxo-4-phenylindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156695732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).