3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-[(4-fluorophenyl)methyl]-5-nitroindol-2-one

C22H18FN3O3 — CID 175362046

IUPAC3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-[(4-fluorophenyl)methyl]-5-nitroindol-2-one
SMILESCc1cc(C)c(C=C2C(=O)N(Cc3ccc(F)cc3)c3ccc([N+](=O)[O-])cc32)[nH]1
InChIInChI=1S/C22H18FN3O3/c1-13-9-14(2)24-20(13)11-19-18-10-17(26(28)29)7-8-21(18)25(22(19)27)12-15-3-5-16(23)6-4-15/h3-11,24H,12H2,1-2H3
InChIKeyWCQXMCBVURCTLG-UHFFFAOYSA-N
MW391.40 g/mol
LogP4.77
Rot. Bonds4

About 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-[(4-fluorophenyl)methyl]-5-nitroindol-2-one

3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-[(4-fluorophenyl)methyl]-5-nitroindol-2-one (PubChem CID 175362046) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-[(4-fluorophenyl)methyl]-5-nitroindol-2-one.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-[(4-fluorophenyl)methyl]-5-nitroindol-2-one
PubChem CID175362046
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-[(4-fluorophenyl)methyl]-5-nitroindol-2-one
SMILESCc1cc(C)c(C=C2C(=O)N(Cc3ccc(F)cc3)c3ccc([N+](=O)[O-])cc32)[nH]1
InChIInChI=1S/C22H18FN3O3/c1-13-9-14(2)24-20(13)11-19-18-10-17(26(28)29)7-8-21(18)25(22(19)27)12-15-3-5-16(23)6-4-15/h3-11,24H,12H2,1-2H3
InChIKeyWCQXMCBVURCTLG-UHFFFAOYSA-N
XLogP4.77
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-[(4-fluorophenyl)methyl]-5-nitroindol-2-one?
The IUPAC name of 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-[(4-fluorophenyl)methyl]-5-nitroindol-2-one (CID 175362046) is 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-[(4-fluorophenyl)methyl]-5-nitroindol-2-one.
What is the SMILES notation for 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-[(4-fluorophenyl)methyl]-5-nitroindol-2-one?
The canonical SMILES for 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-[(4-fluorophenyl)methyl]-5-nitroindol-2-one is Cc1cc(C)c(C=C2C(=O)N(Cc3ccc(F)cc3)c3ccc([N+](=O)[O-])cc32)[nH]1.
What is the InChIKey of 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-[(4-fluorophenyl)methyl]-5-nitroindol-2-one?
The InChIKey is WCQXMCBVURCTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3/c1-13-9-14(2)24-20(13)11-19-18-10-17(26(28)29)7-8-21(18)25(22(19)27)12-15-3-5-16(23)6-4-15/h3-11,24H,12H2,1-2H3.
What are the key properties of 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-[(4-fluorophenyl)methyl]-5-nitroindol-2-one?
3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-[(4-fluorophenyl)methyl]-5-nitroindol-2-one has a molecular weight of 391.40 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-[(4-fluorophenyl)methyl]-5-nitroindol-2-one is sourced from PubChem (CID 175362046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).