N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-phenylethanamine

C24H19Cl2N3O — CID 143887607

IUPACN-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-phenylethanamine
SMILESCC(NC(=C1CO1)c1cccc2c1cnn2-c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C24H19Cl2N3O/c1-15(16-6-3-2-4-7-16)28-24(23-14-30-23)18-8-5-9-22-19(18)13-27-29(22)17-10-11-20(25)21(26)12-17/h2-13,15,28H,14H2,1H3
InChIKeyXVTNWWMLWOOYHD-UHFFFAOYSA-N
MW436.34 g/mol
LogP6.38
Rot. Bonds5

About N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-phenylethanamine

N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-phenylethanamine (PubChem CID 143887607) has the molecular formula C24H19Cl2N3O and a molecular weight of 436.34 g/mol. Its IUPAC name is N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-phenylethanamine.

Molecular Properties

Compound NameN-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-phenylethanamine
PubChem CID143887607
Molecular FormulaC24H19Cl2N3O
Molecular Weight436.34 g/mol
Exact Mass435.09
IUPAC NameN-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-phenylethanamine
SMILESCC(NC(=C1CO1)c1cccc2c1cnn2-c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C24H19Cl2N3O/c1-15(16-6-3-2-4-7-16)28-24(23-14-30-23)18-8-5-9-22-19(18)13-27-29(22)17-10-11-20(25)21(26)12-17/h2-13,15,28H,14H2,1H3
InChIKeyXVTNWWMLWOOYHD-UHFFFAOYSA-N
XLogP6.38
TPSA42.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.34
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-phenylethanamine?
The IUPAC name of N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-phenylethanamine (CID 143887607) is N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-phenylethanamine.
What is the SMILES notation for N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-phenylethanamine?
The canonical SMILES for N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-phenylethanamine is CC(NC(=C1CO1)c1cccc2c1cnn2-c1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-phenylethanamine?
The InChIKey is XVTNWWMLWOOYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O/c1-15(16-6-3-2-4-7-16)28-24(23-14-30-23)18-8-5-9-22-19(18)13-27-29(22)17-10-11-20(25)21(26)12-17/h2-13,15,28H,14H2,1H3.
What are the key properties of N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-phenylethanamine?
N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-phenylethanamine has a molecular weight of 436.34 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-phenylethanamine is sourced from PubChem (CID 143887607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).