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

C22H17Cl2N3O3 — CID 175362063

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one
SMILESCc1cc(C)c(C=C2C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccc([N+](=O)[O-])cc32)[nH]1
InChIInChI=1S/C22H17Cl2N3O3/c1-12-7-13(2)25-20(12)10-17-16-9-15(27(29)30)4-6-21(16)26(22(17)28)11-14-3-5-18(23)19(24)8-14/h3-10,25H,11H2,1-2H3
InChIKeyAZJYMORDFZPDIB-UHFFFAOYSA-N
MW442.30 g/mol
LogP5.93
Rot. Bonds4

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

1-[(3,4-dichlorophenyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one (PubChem CID 175362063) has the molecular formula C22H17Cl2N3O3 and a molecular weight of 442.30 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one
PubChem CID175362063
Molecular FormulaC22H17Cl2N3O3
Molecular Weight442.30 g/mol
Exact Mass441.06
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one
SMILESCc1cc(C)c(C=C2C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccc([N+](=O)[O-])cc32)[nH]1
InChIInChI=1S/C22H17Cl2N3O3/c1-12-7-13(2)25-20(12)10-17-16-9-15(27(29)30)4-6-21(16)26(22(17)28)11-14-3-5-18(23)19(24)8-14/h3-10,25H,11H2,1-2H3
InChIKeyAZJYMORDFZPDIB-UHFFFAOYSA-N
XLogP5.93
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.30
LogP ≤ 55.93
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 1-[(3,4-dichlorophenyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one (CID 175362063) is 1-[(3,4-dichlorophenyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one is Cc1cc(C)c(C=C2C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccc([N+](=O)[O-])cc32)[nH]1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one?
The InChIKey is AZJYMORDFZPDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O3/c1-12-7-13(2)25-20(12)10-17-16-9-15(27(29)30)4-6-21(16)26(22(17)28)11-14-3-5-18(23)19(24)8-14/h3-10,25H,11H2,1-2H3.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one?
1-[(3,4-dichlorophenyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one has a molecular weight of 442.30 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one is sourced from PubChem (CID 175362063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).