3-[5-(2-methoxyanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide

C28H31N5O3 — CID 71602769

IUPAC3-[5-(2-methoxyanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCOc1ccccc1Nc1ccc2c(cnn2-c2cccc(C(=O)NCCCN3CCOCC3)c2)c1
InChIInChI=1S/C28H31N5O3/c1-35-27-9-3-2-8-25(27)31-23-10-11-26-22(18-23)20-30-33(26)24-7-4-6-21(19-24)28(34)29-12-5-13-32-14-16-36-17-15-32/h2-4,6-11,18-20,31H,5,12-17H2,1H3,(H,29,34)
InChIKeyOHKRUIUXHOQZPL-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.23
Rot. Bonds9

About 3-[5-(2-methoxyanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide

3-[5-(2-methoxyanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 71602769) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-[5-(2-methoxyanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name3-[5-(2-methoxyanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID71602769
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name3-[5-(2-methoxyanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCOc1ccccc1Nc1ccc2c(cnn2-c2cccc(C(=O)NCCCN3CCOCC3)c2)c1
InChIInChI=1S/C28H31N5O3/c1-35-27-9-3-2-8-25(27)31-23-10-11-26-22(18-23)20-30-33(26)24-7-4-6-21(19-24)28(34)29-12-5-13-32-14-16-36-17-15-32/h2-4,6-11,18-20,31H,5,12-17H2,1H3,(H,29,34)
InChIKeyOHKRUIUXHOQZPL-UHFFFAOYSA-N
XLogP4.23
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methoxyanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 3-[5-(2-methoxyanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 71602769) is 3-[5-(2-methoxyanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 3-[5-(2-methoxyanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 3-[5-(2-methoxyanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide is COc1ccccc1Nc1ccc2c(cnn2-c2cccc(C(=O)NCCCN3CCOCC3)c2)c1.
What is the InChIKey of 3-[5-(2-methoxyanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is OHKRUIUXHOQZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-35-27-9-3-2-8-25(27)31-23-10-11-26-22(18-23)20-30-33(26)24-7-4-6-21(19-24)28(34)29-12-5-13-32-14-16-36-17-15-32/h2-4,6-11,18-20,31H,5,12-17H2,1H3,(H,29,34).
What are the key properties of 3-[5-(2-methoxyanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide?
3-[5-(2-methoxyanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 485.59 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methoxyanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 71602769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).