3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(trifluoromethyl)-1H-indol-2-one

C21H21F3N2O — CID 57163438

IUPAC3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(trifluoromethyl)-1H-indol-2-one
SMILESCC(C)c1c(C=C2C(=O)Nc3ccc(C(F)(F)F)cc32)[nH]c2c1CCCC2
InChIInChI=1S/C21H21F3N2O/c1-11(2)19-13-5-3-4-6-16(13)25-18(19)10-15-14-9-12(21(22,23)24)7-8-17(14)26-20(15)27/h7-11,25H,3-6H2,1-2H3,(H,26,27)
InChIKeyTZGUDYUYLHHEGS-UHFFFAOYSA-N
MW374.41 g/mol
LogP5.53
Rot. Bonds2

About 3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(trifluoromethyl)-1H-indol-2-one

3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(trifluoromethyl)-1H-indol-2-one (PubChem CID 57163438) has the molecular formula C21H21F3N2O and a molecular weight of 374.41 g/mol. Its IUPAC name is 3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(trifluoromethyl)-1H-indol-2-one
PubChem CID57163438
Molecular FormulaC21H21F3N2O
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(trifluoromethyl)-1H-indol-2-one
SMILESCC(C)c1c(C=C2C(=O)Nc3ccc(C(F)(F)F)cc32)[nH]c2c1CCCC2
InChIInChI=1S/C21H21F3N2O/c1-11(2)19-13-5-3-4-6-16(13)25-18(19)10-15-14-9-12(21(22,23)24)7-8-17(14)26-20(15)27/h7-11,25H,3-6H2,1-2H3,(H,26,27)
InChIKeyTZGUDYUYLHHEGS-UHFFFAOYSA-N
XLogP5.53
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methoxy-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(trifluoromethyl)-1H-indol-2-one
CID 57136694
5-nitro-3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57256229
3-(4,5,6,7-tetrahydro-1H-indol-3-ylmethylidene)-5-(trifluoromethyl)-1H-indol-2-one
CID 57186205
3-(4,5,6,7-tetrahydro-1H-inden-2-ylmethylidene)-5-(trifluoromethyl)-1H-indol-2-one
CID 57074077
5-ethyl-3-[(3-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57029849
3-[[3-[3-(dimethylamino)propyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 85154128
5,6-dimethoxy-3-[(3-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57284016
2-[[5-(2-carboxyethyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid
CID 57065805
5-fluoro-3-[[4-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one
CID 71246090
5-fluoro-3-[[3-(isoquinolin-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-1H-indol-2-one
CID 57186673
3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-5-iodo-1H-indol-2-one
CID 57011330
(3E)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-carboxylic acid
CID 177410652

Frequently Asked Questions

What is the IUPAC name of 3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of 3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(trifluoromethyl)-1H-indol-2-one (CID 57163438) is 3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for 3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for 3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(trifluoromethyl)-1H-indol-2-one is CC(C)c1c(C=C2C(=O)Nc3ccc(C(F)(F)F)cc32)[nH]c2c1CCCC2.
What is the InChIKey of 3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is TZGUDYUYLHHEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O/c1-11(2)19-13-5-3-4-6-16(13)25-18(19)10-15-14-9-12(21(22,23)24)7-8-17(14)26-20(15)27/h7-11,25H,3-6H2,1-2H3,(H,26,27).
What are the key properties of 3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(trifluoromethyl)-1H-indol-2-one?
3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 374.41 g/mol, XLogP of 5.53, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-5-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 57163438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).