3-[3-(3-chloroanilino)-5-methoxyindazol-1-yl]benzaldehyde

C21H16ClN3O2 — CID 25097509

IUPAC3-[3-(3-chloroanilino)-5-methoxyindazol-1-yl]benzaldehyde
SMILESCOc1ccc2c(c1)c(Nc1cccc(Cl)c1)nn2-c1cccc(C=O)c1
InChIInChI=1S/C21H16ClN3O2/c1-27-18-8-9-20-19(12-18)21(23-16-6-3-5-15(22)11-16)24-25(20)17-7-2-4-14(10-17)13-26/h2-13H,1H3,(H,23,24)
InChIKeyNMLUNHHMCQVVKG-UHFFFAOYSA-N
MW377.83 g/mol
LogP5.24
Rot. Bonds5

About 3-[3-(3-chloroanilino)-5-methoxyindazol-1-yl]benzaldehyde

3-[3-(3-chloroanilino)-5-methoxyindazol-1-yl]benzaldehyde (PubChem CID 25097509) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is 3-[3-(3-chloroanilino)-5-methoxyindazol-1-yl]benzaldehyde.

Molecular Properties

Compound Name3-[3-(3-chloroanilino)-5-methoxyindazol-1-yl]benzaldehyde
PubChem CID25097509
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name3-[3-(3-chloroanilino)-5-methoxyindazol-1-yl]benzaldehyde
SMILESCOc1ccc2c(c1)c(Nc1cccc(Cl)c1)nn2-c1cccc(C=O)c1
InChIInChI=1S/C21H16ClN3O2/c1-27-18-8-9-20-19(12-18)21(23-16-6-3-5-15(22)11-16)24-25(20)17-7-2-4-14(10-17)13-26/h2-13H,1H3,(H,23,24)
InChIKeyNMLUNHHMCQVVKG-UHFFFAOYSA-N
XLogP5.24
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.83
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloroanilino)-5-methoxyindazol-1-yl]benzaldehyde?
The IUPAC name of 3-[3-(3-chloroanilino)-5-methoxyindazol-1-yl]benzaldehyde (CID 25097509) is 3-[3-(3-chloroanilino)-5-methoxyindazol-1-yl]benzaldehyde.
What is the SMILES notation for 3-[3-(3-chloroanilino)-5-methoxyindazol-1-yl]benzaldehyde?
The canonical SMILES for 3-[3-(3-chloroanilino)-5-methoxyindazol-1-yl]benzaldehyde is COc1ccc2c(c1)c(Nc1cccc(Cl)c1)nn2-c1cccc(C=O)c1.
What is the InChIKey of 3-[3-(3-chloroanilino)-5-methoxyindazol-1-yl]benzaldehyde?
The InChIKey is NMLUNHHMCQVVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c1-27-18-8-9-20-19(12-18)21(23-16-6-3-5-15(22)11-16)24-25(20)17-7-2-4-14(10-17)13-26/h2-13H,1H3,(H,23,24).
What are the key properties of 3-[3-(3-chloroanilino)-5-methoxyindazol-1-yl]benzaldehyde?
3-[3-(3-chloroanilino)-5-methoxyindazol-1-yl]benzaldehyde has a molecular weight of 377.83 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloroanilino)-5-methoxyindazol-1-yl]benzaldehyde is sourced from PubChem (CID 25097509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).