tert-butyl 4-[5-[(2-propylpentanoylamino)methyl]indazol-1-yl]benzoate

C27H35N3O3 — CID 45267540

IUPACtert-butyl 4-[5-[(2-propylpentanoylamino)methyl]indazol-1-yl]benzoate
SMILESCCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccc(C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C27H35N3O3/c1-6-8-20(9-7-2)25(31)28-17-19-10-15-24-22(16-19)18-29-30(24)23-13-11-21(12-14-23)26(32)33-27(3,4)5/h10-16,18,20H,6-9,17H2,1-5H3,(H,28,31)
InChIKeyCHSJMBVVQLTUEE-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.81
Rot. Bonds9

About tert-butyl 4-[5-[(2-propylpentanoylamino)methyl]indazol-1-yl]benzoate

tert-butyl 4-[5-[(2-propylpentanoylamino)methyl]indazol-1-yl]benzoate (PubChem CID 45267540) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is tert-butyl 4-[5-[(2-propylpentanoylamino)methyl]indazol-1-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(2-propylpentanoylamino)methyl]indazol-1-yl]benzoate
PubChem CID45267540
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Nametert-butyl 4-[5-[(2-propylpentanoylamino)methyl]indazol-1-yl]benzoate
SMILESCCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccc(C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C27H35N3O3/c1-6-8-20(9-7-2)25(31)28-17-19-10-15-24-22(16-19)18-29-30(24)23-13-11-21(12-14-23)26(32)33-27(3,4)5/h10-16,18,20H,6-9,17H2,1-5H3,(H,28,31)
InChIKeyCHSJMBVVQLTUEE-UHFFFAOYSA-N
XLogP5.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(2-propylpentanoylamino)methyl]indazol-1-yl]benzoate?
The IUPAC name of tert-butyl 4-[5-[(2-propylpentanoylamino)methyl]indazol-1-yl]benzoate (CID 45267540) is tert-butyl 4-[5-[(2-propylpentanoylamino)methyl]indazol-1-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[5-[(2-propylpentanoylamino)methyl]indazol-1-yl]benzoate?
The canonical SMILES for tert-butyl 4-[5-[(2-propylpentanoylamino)methyl]indazol-1-yl]benzoate is CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccc(C(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of tert-butyl 4-[5-[(2-propylpentanoylamino)methyl]indazol-1-yl]benzoate?
The InChIKey is CHSJMBVVQLTUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-6-8-20(9-7-2)25(31)28-17-19-10-15-24-22(16-19)18-29-30(24)23-13-11-21(12-14-23)26(32)33-27(3,4)5/h10-16,18,20H,6-9,17H2,1-5H3,(H,28,31).
What are the key properties of tert-butyl 4-[5-[(2-propylpentanoylamino)methyl]indazol-1-yl]benzoate?
tert-butyl 4-[5-[(2-propylpentanoylamino)methyl]indazol-1-yl]benzoate has a molecular weight of 449.60 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(2-propylpentanoylamino)methyl]indazol-1-yl]benzoate is sourced from PubChem (CID 45267540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).