3-[(E)-2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]ethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazole

C35H34Cl2N4O — CID 134593597

IUPAC3-[(E)-2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]ethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazole
SMILESCC(Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C35H34Cl2N4O/c1-24(35-31(36)21-38-22-32(35)37)42-29-12-14-34-30(20-29)33(39-40-34)13-11-25-7-9-28(10-8-25)23-41-17-15-27(16-18-41)19-26-5-3-2-4-6-26/h2-14,20-22,24,27H,15-19,23H2,1H3,(H,39,40)/b13-11+
InChIKeyWEFLJLDGSYZDBL-ACCUITESSA-N
MW597.59 g/mol
LogP9.03
Rot. Bonds9

About 3-[(E)-2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]ethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazole

3-[(E)-2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]ethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazole (PubChem CID 134593597) has the molecular formula C35H34Cl2N4O and a molecular weight of 597.59 g/mol. Its IUPAC name is 3-[(E)-2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]ethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazole.

Molecular Properties

Compound Name3-[(E)-2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]ethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazole
PubChem CID134593597
Molecular FormulaC35H34Cl2N4O
Molecular Weight597.59 g/mol
Exact Mass596.21
IUPAC Name3-[(E)-2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]ethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazole
SMILESCC(Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C35H34Cl2N4O/c1-24(35-31(36)21-38-22-32(35)37)42-29-12-14-34-30(20-29)33(39-40-34)13-11-25-7-9-28(10-8-25)23-41-17-15-27(16-18-41)19-26-5-3-2-4-6-26/h2-14,20-22,24,27H,15-19,23H2,1H3,(H,39,40)/b13-11+
InChIKeyWEFLJLDGSYZDBL-ACCUITESSA-N
XLogP9.03
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.59
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]ethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazole?
The IUPAC name of 3-[(E)-2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]ethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazole (CID 134593597) is 3-[(E)-2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]ethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazole.
What is the SMILES notation for 3-[(E)-2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]ethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazole?
The canonical SMILES for 3-[(E)-2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]ethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazole is CC(Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 3-[(E)-2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]ethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazole?
The InChIKey is WEFLJLDGSYZDBL-ACCUITESSA-N. The full InChI is InChI=1S/C35H34Cl2N4O/c1-24(35-31(36)21-38-22-32(35)37)42-29-12-14-34-30(20-29)33(39-40-34)13-11-25-7-9-28(10-8-25)23-41-17-15-27(16-18-41)19-26-5-3-2-4-6-26/h2-14,20-22,24,27H,15-19,23H2,1H3,(H,39,40)/b13-11+.
What are the key properties of 3-[(E)-2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]ethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazole?
3-[(E)-2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]ethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazole has a molecular weight of 597.59 g/mol, XLogP of 9.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]ethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazole is sourced from PubChem (CID 134593597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).