N-[[4-[(E)-2-[5-[1-(1-ethylpiperidin-4-yl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine

C31H44N4O — CID 155420591

IUPACN-[[4-[(E)-2-[5-[1-(1-ethylpiperidin-4-yl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)Cc1ccc(/C=C/c2n[nH]c3ccc(OC(C)C4CCN(CC)CC4)cc23)cc1
InChIInChI=1S/C31H44N4O/c1-5-18-35(19-6-2)23-26-10-8-25(9-11-26)12-14-30-29-22-28(13-15-31(29)33-32-30)36-24(4)27-16-20-34(7-3)21-17-27/h8-15,22,24,27H,5-7,16-21,23H2,1-4H3,(H,32,33)/b14-12+
InChIKeyGEIHVGAUGXJXJL-WYMLVPIESA-N
MW488.72 g/mol
LogP6.85
Rot. Bonds12

About N-[[4-[(E)-2-[5-[1-(1-ethylpiperidin-4-yl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine

N-[[4-[(E)-2-[5-[1-(1-ethylpiperidin-4-yl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine (PubChem CID 155420591) has the molecular formula C31H44N4O and a molecular weight of 488.72 g/mol. Its IUPAC name is N-[[4-[(E)-2-[5-[1-(1-ethylpiperidin-4-yl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-[(E)-2-[5-[1-(1-ethylpiperidin-4-yl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine
PubChem CID155420591
Molecular FormulaC31H44N4O
Molecular Weight488.72 g/mol
Exact Mass488.35
IUPAC NameN-[[4-[(E)-2-[5-[1-(1-ethylpiperidin-4-yl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)Cc1ccc(/C=C/c2n[nH]c3ccc(OC(C)C4CCN(CC)CC4)cc23)cc1
InChIInChI=1S/C31H44N4O/c1-5-18-35(19-6-2)23-26-10-8-25(9-11-26)12-14-30-29-22-28(13-15-31(29)33-32-30)36-24(4)27-16-20-34(7-3)21-17-27/h8-15,22,24,27H,5-7,16-21,23H2,1-4H3,(H,32,33)/b14-12+
InChIKeyGEIHVGAUGXJXJL-WYMLVPIESA-N
XLogP6.85
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-2-[5-[1-(1-ethylpiperidin-4-yl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine?
The IUPAC name of N-[[4-[(E)-2-[5-[1-(1-ethylpiperidin-4-yl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine (CID 155420591) is N-[[4-[(E)-2-[5-[1-(1-ethylpiperidin-4-yl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine.
What is the SMILES notation for N-[[4-[(E)-2-[5-[1-(1-ethylpiperidin-4-yl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine?
The canonical SMILES for N-[[4-[(E)-2-[5-[1-(1-ethylpiperidin-4-yl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine is CCCN(CCC)Cc1ccc(/C=C/c2n[nH]c3ccc(OC(C)C4CCN(CC)CC4)cc23)cc1.
What is the InChIKey of N-[[4-[(E)-2-[5-[1-(1-ethylpiperidin-4-yl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine?
The InChIKey is GEIHVGAUGXJXJL-WYMLVPIESA-N. The full InChI is InChI=1S/C31H44N4O/c1-5-18-35(19-6-2)23-26-10-8-25(9-11-26)12-14-30-29-22-28(13-15-31(29)33-32-30)36-24(4)27-16-20-34(7-3)21-17-27/h8-15,22,24,27H,5-7,16-21,23H2,1-4H3,(H,32,33)/b14-12+.
What are the key properties of N-[[4-[(E)-2-[5-[1-(1-ethylpiperidin-4-yl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine?
N-[[4-[(E)-2-[5-[1-(1-ethylpiperidin-4-yl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine has a molecular weight of 488.72 g/mol, XLogP of 6.85, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-2-[5-[1-(1-ethylpiperidin-4-yl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine is sourced from PubChem (CID 155420591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).