4-[4-[[5-fluoro-2-oxo-1-(3-piperidin-1-ylpropyl)indol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

C32H29F4N3O3 — CID 156695722

IUPAC4-[4-[[5-fluoro-2-oxo-1-(3-piperidin-1-ylpropyl)indol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C=C2C(=O)N(CCCN3CCCCC3)c3ccc(F)cc32)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C32H29F4N3O3/c1-41-30-18-21(6-11-29(30)42-28-10-7-22(20-37)17-26(28)32(34,35)36)16-25-24-19-23(33)8-9-27(24)39(31(25)40)15-5-14-38-12-3-2-4-13-38/h6-11,16-19H,2-5,12-15H2,1H3
InChIKeyRCNRHXHURBQIEZ-UHFFFAOYSA-N
MW579.59 g/mol
LogP7.28
Rot. Bonds8

About 4-[4-[[5-fluoro-2-oxo-1-(3-piperidin-1-ylpropyl)indol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[[5-fluoro-2-oxo-1-(3-piperidin-1-ylpropyl)indol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 156695722) has the molecular formula C32H29F4N3O3 and a molecular weight of 579.59 g/mol. Its IUPAC name is 4-[4-[[5-fluoro-2-oxo-1-(3-piperidin-1-ylpropyl)indol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[[5-fluoro-2-oxo-1-(3-piperidin-1-ylpropyl)indol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID156695722
Molecular FormulaC32H29F4N3O3
Molecular Weight579.59 g/mol
Exact Mass579.21
IUPAC Name4-[4-[[5-fluoro-2-oxo-1-(3-piperidin-1-ylpropyl)indol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C=C2C(=O)N(CCCN3CCCCC3)c3ccc(F)cc32)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C32H29F4N3O3/c1-41-30-18-21(6-11-29(30)42-28-10-7-22(20-37)17-26(28)32(34,35)36)16-25-24-19-23(33)8-9-27(24)39(31(25)40)15-5-14-38-12-3-2-4-13-38/h6-11,16-19H,2-5,12-15H2,1H3
InChIKeyRCNRHXHURBQIEZ-UHFFFAOYSA-N
XLogP7.28
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.59
LogP ≤ 57.28
H-Bond Donors ≤ 50
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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Related Compounds

4-[4-[[5-fluoro-1-[4-(4-methylpiperazin-1-yl)butyl]-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 156695715
3-amino-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile
CID 156695728
4-[4-[(Z)-[2,4-dioxo-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 25009360
4-[4-[(Z)-[3-[2-(azepan-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 25116811
4-[4-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
CID 74387728
2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 118881658
4-[4-[(E)-(1-ethyl-5-imino-3-methyl-2-oxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 67504112
4-[4-[[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 74387774
3-[[4-(2-chloro-5-methoxy-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one
CID 156695734
3-[[4-(2,6-dichloro-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one
CID 156695737
4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 86623142
4-[4-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 173132538

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-fluoro-2-oxo-1-(3-piperidin-1-ylpropyl)indol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[[5-fluoro-2-oxo-1-(3-piperidin-1-ylpropyl)indol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 156695722) is 4-[4-[[5-fluoro-2-oxo-1-(3-piperidin-1-ylpropyl)indol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[[5-fluoro-2-oxo-1-(3-piperidin-1-ylpropyl)indol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[[5-fluoro-2-oxo-1-(3-piperidin-1-ylpropyl)indol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(C=C2C(=O)N(CCCN3CCCCC3)c3ccc(F)cc32)ccc1Oc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[[5-fluoro-2-oxo-1-(3-piperidin-1-ylpropyl)indol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is RCNRHXHURBQIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4N3O3/c1-41-30-18-21(6-11-29(30)42-28-10-7-22(20-37)17-26(28)32(34,35)36)16-25-24-19-23(33)8-9-27(24)39(31(25)40)15-5-14-38-12-3-2-4-13-38/h6-11,16-19H,2-5,12-15H2,1H3.
What are the key properties of 4-[4-[[5-fluoro-2-oxo-1-(3-piperidin-1-ylpropyl)indol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[[5-fluoro-2-oxo-1-(3-piperidin-1-ylpropyl)indol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 579.59 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-fluoro-2-oxo-1-(3-piperidin-1-ylpropyl)indol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156695722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).