(3Z)-5-[(2-fluorophenyl)methylsulfanyl]-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

C23H21FN2OS — CID 142189816

IUPAC(3Z)-5-[(2-fluorophenyl)methylsulfanyl]-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(SCc4ccccc4F)cc32)c(C)c1C
InChIInChI=1S/C23H21FN2OS/c1-13-14(2)22(25-15(13)3)11-19-18-10-17(8-9-21(18)26-23(19)27)28-12-16-6-4-5-7-20(16)24/h4-11,25H,12H2,1-3H3,(H,26,27)/b19-11-
InChIKeyOFCROELQKJUGCB-ODLFYWEKSA-N
MW392.50 g/mol
LogP5.86
Rot. Bonds4

About (3Z)-5-[(2-fluorophenyl)methylsulfanyl]-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

(3Z)-5-[(2-fluorophenyl)methylsulfanyl]-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 142189816) has the molecular formula C23H21FN2OS and a molecular weight of 392.50 g/mol. Its IUPAC name is (3Z)-5-[(2-fluorophenyl)methylsulfanyl]-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-[(2-fluorophenyl)methylsulfanyl]-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
PubChem CID142189816
Molecular FormulaC23H21FN2OS
Molecular Weight392.50 g/mol
Exact Mass392.14
IUPAC Name(3Z)-5-[(2-fluorophenyl)methylsulfanyl]-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(SCc4ccccc4F)cc32)c(C)c1C
InChIInChI=1S/C23H21FN2OS/c1-13-14(2)22(25-15(13)3)11-19-18-10-17(8-9-21(18)26-23(19)27)28-12-16-6-4-5-7-20(16)24/h4-11,25H,12H2,1-3H3,(H,26,27)/b19-11-
InChIKeyOFCROELQKJUGCB-ODLFYWEKSA-N
XLogP5.86
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.86
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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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[(2-fluorophenyl)methylsulfanyl]-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-[(2-fluorophenyl)methylsulfanyl]-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (CID 142189816) is (3Z)-5-[(2-fluorophenyl)methylsulfanyl]-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-[(2-fluorophenyl)methylsulfanyl]-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-[(2-fluorophenyl)methylsulfanyl]-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(SCc4ccccc4F)cc32)c(C)c1C.
What is the InChIKey of (3Z)-5-[(2-fluorophenyl)methylsulfanyl]-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is OFCROELQKJUGCB-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H21FN2OS/c1-13-14(2)22(25-15(13)3)11-19-18-10-17(8-9-21(18)26-23(19)27)28-12-16-6-4-5-7-20(16)24/h4-11,25H,12H2,1-3H3,(H,26,27)/b19-11-.
What are the key properties of (3Z)-5-[(2-fluorophenyl)methylsulfanyl]-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
(3Z)-5-[(2-fluorophenyl)methylsulfanyl]-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 392.50 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[(2-fluorophenyl)methylsulfanyl]-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 142189816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).