5-[(3,5-difluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

C20H15F2N3O — CID 175592069

IUPAC5-[(3,5-difluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(NCc3cc(F)cc(F)c3)cc2C1=Cc1ccc[nH]1
InChIInChI=1S/C20H15F2N3O/c21-13-6-12(7-14(22)8-13)11-24-16-3-4-19-17(9-16)18(20(26)25-19)10-15-2-1-5-23-15/h1-10,23-24H,11H2,(H,25,26)
InChIKeyXQCIPGHVPFHVFM-UHFFFAOYSA-N
MW351.36 g/mol
LogP4.40
Rot. Bonds4

About 5-[(3,5-difluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

5-[(3,5-difluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (PubChem CID 175592069) has the molecular formula C20H15F2N3O and a molecular weight of 351.36 g/mol. Its IUPAC name is 5-[(3,5-difluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name5-[(3,5-difluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
PubChem CID175592069
Molecular FormulaC20H15F2N3O
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name5-[(3,5-difluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(NCc3cc(F)cc(F)c3)cc2C1=Cc1ccc[nH]1
InChIInChI=1S/C20H15F2N3O/c21-13-6-12(7-14(22)8-13)11-24-16-3-4-19-17(9-16)18(20(26)25-19)10-15-2-1-5-23-15/h1-10,23-24H,11H2,(H,25,26)
InChIKeyXQCIPGHVPFHVFM-UHFFFAOYSA-N
XLogP4.40
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 54.40
H-Bond Donors ≤ 53
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 5-[(3,5-difluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The IUPAC name of 5-[(3,5-difluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (CID 175592069) is 5-[(3,5-difluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for 5-[(3,5-difluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for 5-[(3,5-difluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is O=C1Nc2ccc(NCc3cc(F)cc(F)c3)cc2C1=Cc1ccc[nH]1.
What is the InChIKey of 5-[(3,5-difluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The InChIKey is XQCIPGHVPFHVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O/c21-13-6-12(7-14(22)8-13)11-24-16-3-4-19-17(9-16)18(20(26)25-19)10-15-2-1-5-23-15/h1-10,23-24H,11H2,(H,25,26).
What are the key properties of 5-[(3,5-difluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
5-[(3,5-difluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 351.36 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-difluorophenyl)methylamino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 175592069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).