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

C29H30Cl2N4O — CID 135298125

IUPAC5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole
SMILESCc1cc(/C=C/c2n[nH]c3ccc(OC(C)c4c(Cl)cncc4Cl)cc23)ccc1CN1CCCCC1
InChIInChI=1S/C29H30Cl2N4O/c1-19-14-21(6-8-22(19)18-35-12-4-3-5-13-35)7-10-27-24-15-23(9-11-28(24)34-33-27)36-20(2)29-25(30)16-32-17-26(29)31/h6-11,14-17,20H,3-5,12-13,18H2,1-2H3,(H,33,34)/b10-7+
InChIKeyHDUPJNFOEJPBOI-JXMROGBWSA-N
MW521.49 g/mol
LogP7.87
Rot. Bonds7

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

5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole (PubChem CID 135298125) has the molecular formula C29H30Cl2N4O and a molecular weight of 521.49 g/mol. Its IUPAC name is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole.

Molecular Properties

Compound Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole
PubChem CID135298125
Molecular FormulaC29H30Cl2N4O
Molecular Weight521.49 g/mol
Exact Mass520.18
IUPAC Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole
SMILESCc1cc(/C=C/c2n[nH]c3ccc(OC(C)c4c(Cl)cncc4Cl)cc23)ccc1CN1CCCCC1
InChIInChI=1S/C29H30Cl2N4O/c1-19-14-21(6-8-22(19)18-35-12-4-3-5-13-35)7-10-27-24-15-23(9-11-28(24)34-33-27)36-20(2)29-25(30)16-32-17-26(29)31/h6-11,14-17,20H,3-5,12-13,18H2,1-2H3,(H,33,34)/b10-7+
InChIKeyHDUPJNFOEJPBOI-JXMROGBWSA-N
XLogP7.87
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.49
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole?
The IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole (CID 135298125) is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole.
What is the SMILES notation for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole?
The canonical SMILES for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole is Cc1cc(/C=C/c2n[nH]c3ccc(OC(C)c4c(Cl)cncc4Cl)cc23)ccc1CN1CCCCC1.
What is the InChIKey of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole?
The InChIKey is HDUPJNFOEJPBOI-JXMROGBWSA-N. The full InChI is InChI=1S/C29H30Cl2N4O/c1-19-14-21(6-8-22(19)18-35-12-4-3-5-13-35)7-10-27-24-15-23(9-11-28(24)34-33-27)36-20(2)29-25(30)16-32-17-26(29)31/h6-11,14-17,20H,3-5,12-13,18H2,1-2H3,(H,33,34)/b10-7+.
What are the key properties of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole?
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole has a molecular weight of 521.49 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole is sourced from PubChem (CID 135298125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).