1-[3-(5-chloro-1-benzothiophen-2-yl)propyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

C26H18ClF3N2OS — CID 142862487

IUPAC1-[3-(5-chloro-1-benzothiophen-2-yl)propyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESO=C1/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2N1CCCc1cc2cc(Cl)ccc2s1
InChIInChI=1S/C26H18ClF3N2OS/c27-18-10-11-23-16(13-18)14-20(34-23)7-4-12-32-22-9-2-1-8-21(22)24(25(32)33)31-19-6-3-5-17(15-19)26(28,29)30/h1-3,5-6,8-11,13-15H,4,7,12H2/b31-24-
InChIKeySVRDBCGVTVAKBS-QLTSDVKISA-N
MW498.96 g/mol
LogP7.67
Rot. Bonds5

About 1-[3-(5-chloro-1-benzothiophen-2-yl)propyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

1-[3-(5-chloro-1-benzothiophen-2-yl)propyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (PubChem CID 142862487) has the molecular formula C26H18ClF3N2OS and a molecular weight of 498.96 g/mol. Its IUPAC name is 1-[3-(5-chloro-1-benzothiophen-2-yl)propyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.

Molecular Properties

Compound Name1-[3-(5-chloro-1-benzothiophen-2-yl)propyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
PubChem CID142862487
Molecular FormulaC26H18ClF3N2OS
Molecular Weight498.96 g/mol
Exact Mass498.08
IUPAC Name1-[3-(5-chloro-1-benzothiophen-2-yl)propyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESO=C1/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2N1CCCc1cc2cc(Cl)ccc2s1
InChIInChI=1S/C26H18ClF3N2OS/c27-18-10-11-23-16(13-18)14-20(34-23)7-4-12-32-22-9-2-1-8-21(22)24(25(32)33)31-19-6-3-5-17(15-19)26(28,29)30/h1-3,5-6,8-11,13-15H,4,7,12H2/b31-24-
InChIKeySVRDBCGVTVAKBS-QLTSDVKISA-N
XLogP7.67
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.96
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(piperidin-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 3463607
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 10452413
1-[(2,6-dimethylmorpholin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 17386938
1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 1041520
1-(3,4-dihydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 135464293
(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135648727
3-(3-chlorophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one
CID 1281804
1-methyl-4-[3-[5-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]piperazine
CID 170864305
1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 58686009
3-(3-chloro-4-fluorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
CID 3264306
5-hydroxy-1-phenyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 10385218
3-[2-(1-benzothiophen-2-yl)ethyl]-5-[(4-chlorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]imidazol-4-one
CID 3833885

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-1-benzothiophen-2-yl)propyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The IUPAC name of 1-[3-(5-chloro-1-benzothiophen-2-yl)propyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (CID 142862487) is 1-[3-(5-chloro-1-benzothiophen-2-yl)propyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.
What is the SMILES notation for 1-[3-(5-chloro-1-benzothiophen-2-yl)propyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The canonical SMILES for 1-[3-(5-chloro-1-benzothiophen-2-yl)propyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is O=C1/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2N1CCCc1cc2cc(Cl)ccc2s1.
What is the InChIKey of 1-[3-(5-chloro-1-benzothiophen-2-yl)propyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The InChIKey is SVRDBCGVTVAKBS-QLTSDVKISA-N. The full InChI is InChI=1S/C26H18ClF3N2OS/c27-18-10-11-23-16(13-18)14-20(34-23)7-4-12-32-22-9-2-1-8-21(22)24(25(32)33)31-19-6-3-5-17(15-19)26(28,29)30/h1-3,5-6,8-11,13-15H,4,7,12H2/b31-24-.
What are the key properties of 1-[3-(5-chloro-1-benzothiophen-2-yl)propyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
1-[3-(5-chloro-1-benzothiophen-2-yl)propyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one has a molecular weight of 498.96 g/mol, XLogP of 7.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chloro-1-benzothiophen-2-yl)propyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is sourced from PubChem (CID 142862487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).