2-benzyl-4-[(6-fluoro-4-nitro-1H-indol-3-yl)methyl]-1,3-dimethyl-5-oxoimidazolidine-2-carbaldehyde

C22H21FN4O4 — CID 153365959

IUPAC2-benzyl-4-[(6-fluoro-4-nitro-1H-indol-3-yl)methyl]-1,3-dimethyl-5-oxoimidazolidine-2-carbaldehyde
SMILESCN1C(=O)C(Cc2c[nH]c3cc(F)cc([N+](=O)[O-])c23)N(C)C1(C=O)Cc1ccccc1
InChIInChI=1S/C22H21FN4O4/c1-25-19(8-15-12-24-17-9-16(23)10-18(20(15)17)27(30)31)21(29)26(2)22(25,13-28)11-14-6-4-3-5-7-14/h3-7,9-10,12-13,19,24H,8,11H2,1-2H3
InChIKeyGYSDRDWNBYFJHB-UHFFFAOYSA-N
MW424.43 g/mol
LogP2.67
Rot. Bonds6

About 2-benzyl-4-[(6-fluoro-4-nitro-1H-indol-3-yl)methyl]-1,3-dimethyl-5-oxoimidazolidine-2-carbaldehyde

2-benzyl-4-[(6-fluoro-4-nitro-1H-indol-3-yl)methyl]-1,3-dimethyl-5-oxoimidazolidine-2-carbaldehyde (PubChem CID 153365959) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is 2-benzyl-4-[(6-fluoro-4-nitro-1H-indol-3-yl)methyl]-1,3-dimethyl-5-oxoimidazolidine-2-carbaldehyde.

Molecular Properties

Compound Name2-benzyl-4-[(6-fluoro-4-nitro-1H-indol-3-yl)methyl]-1,3-dimethyl-5-oxoimidazolidine-2-carbaldehyde
PubChem CID153365959
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name2-benzyl-4-[(6-fluoro-4-nitro-1H-indol-3-yl)methyl]-1,3-dimethyl-5-oxoimidazolidine-2-carbaldehyde
SMILESCN1C(=O)C(Cc2c[nH]c3cc(F)cc([N+](=O)[O-])c23)N(C)C1(C=O)Cc1ccccc1
InChIInChI=1S/C22H21FN4O4/c1-25-19(8-15-12-24-17-9-16(23)10-18(20(15)17)27(30)31)21(29)26(2)22(25,13-28)11-14-6-4-3-5-7-14/h3-7,9-10,12-13,19,24H,8,11H2,1-2H3
InChIKeyGYSDRDWNBYFJHB-UHFFFAOYSA-N
XLogP2.67
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 2-benzyl-4-[(6-fluoro-4-nitro-1H-indol-3-yl)methyl]-1,3-dimethyl-5-oxoimidazolidine-2-carbaldehyde?
The IUPAC name of 2-benzyl-4-[(6-fluoro-4-nitro-1H-indol-3-yl)methyl]-1,3-dimethyl-5-oxoimidazolidine-2-carbaldehyde (CID 153365959) is 2-benzyl-4-[(6-fluoro-4-nitro-1H-indol-3-yl)methyl]-1,3-dimethyl-5-oxoimidazolidine-2-carbaldehyde.
What is the SMILES notation for 2-benzyl-4-[(6-fluoro-4-nitro-1H-indol-3-yl)methyl]-1,3-dimethyl-5-oxoimidazolidine-2-carbaldehyde?
The canonical SMILES for 2-benzyl-4-[(6-fluoro-4-nitro-1H-indol-3-yl)methyl]-1,3-dimethyl-5-oxoimidazolidine-2-carbaldehyde is CN1C(=O)C(Cc2c[nH]c3cc(F)cc([N+](=O)[O-])c23)N(C)C1(C=O)Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-[(6-fluoro-4-nitro-1H-indol-3-yl)methyl]-1,3-dimethyl-5-oxoimidazolidine-2-carbaldehyde?
The InChIKey is GYSDRDWNBYFJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-25-19(8-15-12-24-17-9-16(23)10-18(20(15)17)27(30)31)21(29)26(2)22(25,13-28)11-14-6-4-3-5-7-14/h3-7,9-10,12-13,19,24H,8,11H2,1-2H3.
What are the key properties of 2-benzyl-4-[(6-fluoro-4-nitro-1H-indol-3-yl)methyl]-1,3-dimethyl-5-oxoimidazolidine-2-carbaldehyde?
2-benzyl-4-[(6-fluoro-4-nitro-1H-indol-3-yl)methyl]-1,3-dimethyl-5-oxoimidazolidine-2-carbaldehyde has a molecular weight of 424.43 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(6-fluoro-4-nitro-1H-indol-3-yl)methyl]-1,3-dimethyl-5-oxoimidazolidine-2-carbaldehyde is sourced from PubChem (CID 153365959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).