[5-[(E)-2-[5-[(E)-2-(1H-indol-5-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]-2-(pyridin-2-ylmethoxy)phenyl]methanol

C28H24N4O2 — CID 89095568

IUPAC[5-[(E)-2-[5-[(E)-2-(1H-indol-5-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]-2-(pyridin-2-ylmethoxy)phenyl]methanol
SMILESOCc1cc(/C=C/c2cc(/C=C/c3ccc4[nH]ccc4c3)[nH]n2)ccc1OCc1ccccn1
InChIInChI=1S/C28H24N4O2/c33-18-23-16-21(7-11-28(23)34-19-26-3-1-2-13-29-26)5-9-25-17-24(31-32-25)8-4-20-6-10-27-22(15-20)12-14-30-27/h1-17,30,33H,18-19H2,(H,31,32)/b8-4+,9-5+
InChIKeySAEQBKBSIKNFDY-KBXRYBNXSA-N
MW448.53 g/mol
LogP5.70
Rot. Bonds8

About [5-[(E)-2-[5-[(E)-2-(1H-indol-5-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]-2-(pyridin-2-ylmethoxy)phenyl]methanol

[5-[(E)-2-[5-[(E)-2-(1H-indol-5-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]-2-(pyridin-2-ylmethoxy)phenyl]methanol (PubChem CID 89095568) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is [5-[(E)-2-[5-[(E)-2-(1H-indol-5-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]-2-(pyridin-2-ylmethoxy)phenyl]methanol.

Molecular Properties

Compound Name[5-[(E)-2-[5-[(E)-2-(1H-indol-5-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]-2-(pyridin-2-ylmethoxy)phenyl]methanol
PubChem CID89095568
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC Name[5-[(E)-2-[5-[(E)-2-(1H-indol-5-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]-2-(pyridin-2-ylmethoxy)phenyl]methanol
SMILESOCc1cc(/C=C/c2cc(/C=C/c3ccc4[nH]ccc4c3)[nH]n2)ccc1OCc1ccccn1
InChIInChI=1S/C28H24N4O2/c33-18-23-16-21(7-11-28(23)34-19-26-3-1-2-13-29-26)5-9-25-17-24(31-32-25)8-4-20-6-10-27-22(15-20)12-14-30-27/h1-17,30,33H,18-19H2,(H,31,32)/b8-4+,9-5+
InChIKeySAEQBKBSIKNFDY-KBXRYBNXSA-N
XLogP5.70
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[(E)-2-[5-[(E)-2-(1H-indol-5-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]-2-(pyridin-2-ylmethoxy)phenyl]methanol?
The IUPAC name of [5-[(E)-2-[5-[(E)-2-(1H-indol-5-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]-2-(pyridin-2-ylmethoxy)phenyl]methanol (CID 89095568) is [5-[(E)-2-[5-[(E)-2-(1H-indol-5-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]-2-(pyridin-2-ylmethoxy)phenyl]methanol.
What is the SMILES notation for [5-[(E)-2-[5-[(E)-2-(1H-indol-5-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]-2-(pyridin-2-ylmethoxy)phenyl]methanol?
The canonical SMILES for [5-[(E)-2-[5-[(E)-2-(1H-indol-5-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]-2-(pyridin-2-ylmethoxy)phenyl]methanol is OCc1cc(/C=C/c2cc(/C=C/c3ccc4[nH]ccc4c3)[nH]n2)ccc1OCc1ccccn1.
What is the InChIKey of [5-[(E)-2-[5-[(E)-2-(1H-indol-5-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]-2-(pyridin-2-ylmethoxy)phenyl]methanol?
The InChIKey is SAEQBKBSIKNFDY-KBXRYBNXSA-N. The full InChI is InChI=1S/C28H24N4O2/c33-18-23-16-21(7-11-28(23)34-19-26-3-1-2-13-29-26)5-9-25-17-24(31-32-25)8-4-20-6-10-27-22(15-20)12-14-30-27/h1-17,30,33H,18-19H2,(H,31,32)/b8-4+,9-5+.
What are the key properties of [5-[(E)-2-[5-[(E)-2-(1H-indol-5-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]-2-(pyridin-2-ylmethoxy)phenyl]methanol?
[5-[(E)-2-[5-[(E)-2-(1H-indol-5-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]-2-(pyridin-2-ylmethoxy)phenyl]methanol has a molecular weight of 448.53 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-[5-[(E)-2-(1H-indol-5-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]-2-(pyridin-2-ylmethoxy)phenyl]methanol is sourced from PubChem (CID 89095568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).