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

C32H30Cl2N4O — CID 135298122

IUPAC5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)naphthalen-1-yl]ethenyl]-1H-indazole
SMILESCC(Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCCCC4)c4ccccc34)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C32H30Cl2N4O/c1-21(32-28(33)18-35-19-29(32)34)39-24-12-14-31-27(17-24)30(36-37-31)13-11-22-9-10-23(20-38-15-5-2-6-16-38)26-8-4-3-7-25(22)26/h3-4,7-14,17-19,21H,2,5-6,15-16,20H2,1H3,(H,36,37)/b13-11+
InChIKeyAAUGILDRCROKCZ-ACCUITESSA-N
MW557.53 g/mol
LogP8.71
Rot. Bonds7

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

5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)naphthalen-1-yl]ethenyl]-1H-indazole (PubChem CID 135298122) has the molecular formula C32H30Cl2N4O and a molecular weight of 557.53 g/mol. Its IUPAC name is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)naphthalen-1-yl]ethenyl]-1H-indazole.

Molecular Properties

Compound Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)naphthalen-1-yl]ethenyl]-1H-indazole
PubChem CID135298122
Molecular FormulaC32H30Cl2N4O
Molecular Weight557.53 g/mol
Exact Mass556.18
IUPAC Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)naphthalen-1-yl]ethenyl]-1H-indazole
SMILESCC(Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCCCC4)c4ccccc34)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C32H30Cl2N4O/c1-21(32-28(33)18-35-19-29(32)34)39-24-12-14-31-27(17-24)30(36-37-31)13-11-22-9-10-23(20-38-15-5-2-6-16-38)26-8-4-3-7-25(22)26/h3-4,7-14,17-19,21H,2,5-6,15-16,20H2,1H3,(H,36,37)/b13-11+
InChIKeyAAUGILDRCROKCZ-ACCUITESSA-N
XLogP8.71
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.53
LogP ≤ 58.71
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-[4-(piperidin-1-ylmethyl)naphthalen-1-yl]ethenyl]-1H-indazole?
The IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)naphthalen-1-yl]ethenyl]-1H-indazole (CID 135298122) is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)naphthalen-1-yl]ethenyl]-1H-indazole.
What is the SMILES notation for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)naphthalen-1-yl]ethenyl]-1H-indazole?
The canonical SMILES for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)naphthalen-1-yl]ethenyl]-1H-indazole is CC(Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCCCC4)c4ccccc34)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)naphthalen-1-yl]ethenyl]-1H-indazole?
The InChIKey is AAUGILDRCROKCZ-ACCUITESSA-N. The full InChI is InChI=1S/C32H30Cl2N4O/c1-21(32-28(33)18-35-19-29(32)34)39-24-12-14-31-27(17-24)30(36-37-31)13-11-22-9-10-23(20-38-15-5-2-6-16-38)26-8-4-3-7-25(22)26/h3-4,7-14,17-19,21H,2,5-6,15-16,20H2,1H3,(H,36,37)/b13-11+.
What are the key properties of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)naphthalen-1-yl]ethenyl]-1H-indazole?
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)naphthalen-1-yl]ethenyl]-1H-indazole has a molecular weight of 557.53 g/mol, XLogP of 8.71, 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-[4-(piperidin-1-ylmethyl)naphthalen-1-yl]ethenyl]-1H-indazole is sourced from PubChem (CID 135298122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).