3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-5-(trifluoromethyl)-1H-indol-2-one

C19H16F3NO — CID 57074077

IUPAC3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-5-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2ccc(C(F)(F)F)cc2C1=CC1=CC2=C(CCCC2)C1
InChIInChI=1S/C19H16F3NO/c20-19(21,22)14-5-6-17-15(10-14)16(18(24)23-17)9-11-7-12-3-1-2-4-13(12)8-11/h5-7,9-10H,1-4,8H2,(H,23,24)
InChIKeyIRQKAHGHWQCBAH-UHFFFAOYSA-N
MW331.34 g/mol
LogP5.24
Rot. Bonds1

About 3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-5-(trifluoromethyl)-1H-indol-2-one

3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-5-(trifluoromethyl)-1H-indol-2-one (PubChem CID 57074077) has the molecular formula C19H16F3NO and a molecular weight of 331.34 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-5-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-5-(trifluoromethyl)-1H-indol-2-one
PubChem CID57074077
Molecular FormulaC19H16F3NO
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-5-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2ccc(C(F)(F)F)cc2C1=CC1=CC2=C(CCCC2)C1
InChIInChI=1S/C19H16F3NO/c20-19(21,22)14-5-6-17-15(10-14)16(18(24)23-17)9-11-7-12-3-1-2-4-13(12)8-11/h5-7,9-10H,1-4,8H2,(H,23,24)
InChIKeyIRQKAHGHWQCBAH-UHFFFAOYSA-N
XLogP5.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.34
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-oxo-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-5-yl]carbamoyl]benzoic acid
CID 57141753
3-(4,5,6,7-tetrahydro-1H-indol-3-ylmethylidene)-5-(trifluoromethyl)-1H-indol-2-one
CID 57186205
5-iodo-4-methyl-3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-1H-indol-2-one
CID 57210180
3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(trifluoromethyl)-1H-indol-2-one
CID 57163438
3-[(3-methoxy-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(trifluoromethyl)-1H-indol-2-one
CID 57136694
5-fluoro-3-[[4-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one
CID 71246090
3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-5-iodo-1H-indol-2-one
CID 57011330
5-fluoro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one
CID 71246047
8-(trifluoromethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 18690864
(3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126107167
3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 2741734
(3E)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 22302892

Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-5-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of 3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-5-(trifluoromethyl)-1H-indol-2-one (CID 57074077) is 3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-5-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for 3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-5-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for 3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-5-(trifluoromethyl)-1H-indol-2-one is O=C1Nc2ccc(C(F)(F)F)cc2C1=CC1=CC2=C(CCCC2)C1.
What is the InChIKey of 3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-5-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is IRQKAHGHWQCBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO/c20-19(21,22)14-5-6-17-15(10-14)16(18(24)23-17)9-11-7-12-3-1-2-4-13(12)8-11/h5-7,9-10H,1-4,8H2,(H,23,24).
What are the key properties of 3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-5-(trifluoromethyl)-1H-indol-2-one?
3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-5-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 331.34 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-5-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 57074077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).