methyl 4-[6-[(cyclopropylamino)methyl]-3-phenylindazol-1-yl]butanoate;hydrochloride

C22H26ClN3O2 — CID 157428862

IUPACmethyl 4-[6-[(cyclopropylamino)methyl]-3-phenylindazol-1-yl]butanoate;hydrochloride
SMILESCOC(=O)CCCn1nc(-c2ccccc2)c2ccc(CNC3CC3)cc21.Cl
InChIInChI=1S/C22H25N3O2.ClH/c1-27-21(26)8-5-13-25-20-14-16(15-23-18-10-11-18)9-12-19(20)22(24-25)17-6-3-2-4-7-17;/h2-4,6-7,9,12,14,18,23H,5,8,10-11,13,15H2,1H3;1H
InChIKeyQRZDXLKAPPVUIV-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.33
Rot. Bonds8

About methyl 4-[6-[(cyclopropylamino)methyl]-3-phenylindazol-1-yl]butanoate;hydrochloride

methyl 4-[6-[(cyclopropylamino)methyl]-3-phenylindazol-1-yl]butanoate;hydrochloride (PubChem CID 157428862) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is methyl 4-[6-[(cyclopropylamino)methyl]-3-phenylindazol-1-yl]butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[6-[(cyclopropylamino)methyl]-3-phenylindazol-1-yl]butanoate;hydrochloride
PubChem CID157428862
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Namemethyl 4-[6-[(cyclopropylamino)methyl]-3-phenylindazol-1-yl]butanoate;hydrochloride
SMILESCOC(=O)CCCn1nc(-c2ccccc2)c2ccc(CNC3CC3)cc21.Cl
InChIInChI=1S/C22H25N3O2.ClH/c1-27-21(26)8-5-13-25-20-14-16(15-23-18-10-11-18)9-12-19(20)22(24-25)17-6-3-2-4-7-17;/h2-4,6-7,9,12,14,18,23H,5,8,10-11,13,15H2,1H3;1H
InChIKeyQRZDXLKAPPVUIV-UHFFFAOYSA-N
XLogP4.33
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[(cyclopropylamino)methyl]-3-phenylindazol-1-yl]butanoate;hydrochloride?
The IUPAC name of methyl 4-[6-[(cyclopropylamino)methyl]-3-phenylindazol-1-yl]butanoate;hydrochloride (CID 157428862) is methyl 4-[6-[(cyclopropylamino)methyl]-3-phenylindazol-1-yl]butanoate;hydrochloride.
What is the SMILES notation for methyl 4-[6-[(cyclopropylamino)methyl]-3-phenylindazol-1-yl]butanoate;hydrochloride?
The canonical SMILES for methyl 4-[6-[(cyclopropylamino)methyl]-3-phenylindazol-1-yl]butanoate;hydrochloride is COC(=O)CCCn1nc(-c2ccccc2)c2ccc(CNC3CC3)cc21.Cl.
What is the InChIKey of methyl 4-[6-[(cyclopropylamino)methyl]-3-phenylindazol-1-yl]butanoate;hydrochloride?
The InChIKey is QRZDXLKAPPVUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.ClH/c1-27-21(26)8-5-13-25-20-14-16(15-23-18-10-11-18)9-12-19(20)22(24-25)17-6-3-2-4-7-17;/h2-4,6-7,9,12,14,18,23H,5,8,10-11,13,15H2,1H3;1H.
What are the key properties of methyl 4-[6-[(cyclopropylamino)methyl]-3-phenylindazol-1-yl]butanoate;hydrochloride?
methyl 4-[6-[(cyclopropylamino)methyl]-3-phenylindazol-1-yl]butanoate;hydrochloride has a molecular weight of 399.92 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[(cyclopropylamino)methyl]-3-phenylindazol-1-yl]butanoate;hydrochloride is sourced from PubChem (CID 157428862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).