(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one

C16H13F3N2O2 — CID 46233648

IUPAC(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
SMILESCc1cc(C)c(/C=C2\C(=O)Nc3ccc(OC(F)(F)F)cc32)[nH]1
InChIInChI=1S/C16H13F3N2O2/c1-8-5-9(2)20-14(8)7-12-11-6-10(23-16(17,18)19)3-4-13(11)21-15(12)22/h3-7,20H,1-2H3,(H,21,22)/b12-7-
InChIKeyLNBSZRVNUUFWGW-GHXNOFRVSA-N
MW322.29 g/mol
LogP4.02
Rot. Bonds2

About (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one

(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one (PubChem CID 46233648) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
PubChem CID46233648
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
SMILESCc1cc(C)c(/C=C2\C(=O)Nc3ccc(OC(F)(F)F)cc32)[nH]1
InChIInChI=1S/C16H13F3N2O2/c1-8-5-9(2)20-14(8)7-12-11-6-10(23-16(17,18)19)3-4-13(11)21-15(12)22/h3-7,20H,1-2H3,(H,21,22)/b12-7-
InChIKeyLNBSZRVNUUFWGW-GHXNOFRVSA-N
XLogP4.02
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 5353977
(3E)-3-[(3-hydrazinyl-4-methylphenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
CID 143823052
(3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
CID 69305785
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-methoxy-2-pyridinyl)-1H-indol-2-one
CID 118696359
3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indole-5-carboximidamide
CID 57273130
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-hydroxy-1H-indol-2-one
CID 16725932
3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[1-(4-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
CID 123922111
(3E)-5-chloro-3-[[3-(trifluoromethoxy)phenyl]methylidene]-1H-indol-2-one
CID 71245718
CID 73212708
CID 73212708
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-phenyl-2-pyridinyl)-1H-indol-2-one
CID 118696360
(3Z)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 59079639
(3E)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 23398065

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one (CID 46233648) is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one is Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(OC(F)(F)F)cc32)[nH]1.
What is the InChIKey of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one?
The InChIKey is LNBSZRVNUUFWGW-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c1-8-5-9(2)20-14(8)7-12-11-6-10(23-16(17,18)19)3-4-13(11)21-15(12)22/h3-7,20H,1-2H3,(H,21,22)/b12-7-.
What are the key properties of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one?
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one has a molecular weight of 322.29 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one is sourced from PubChem (CID 46233648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).