2-(hydroxymethyl)-6-[4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]oxan-4-ol

C28H29N3O5 — CID 134255159

IUPAC2-(hydroxymethyl)-6-[4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]oxan-4-ol
SMILESCOc1cc(OC2CC(O)CC(CO)O2)ccc1/C=C/c1cc(/C=C/c2ccc3cc[nH]c3c2)n[nH]1
InChIInChI=1S/C28H29N3O5/c1-34-27-16-24(35-28-15-23(33)14-25(17-32)36-28)9-6-20(27)5-8-22-13-21(30-31-22)7-3-18-2-4-19-10-11-29-26(19)12-18/h2-13,16,23,25,28-29,32-33H,14-15,17H2,1H3,(H,30,31)/b7-3+,8-5+
InChIKeyPXPRZSSCOMLEOK-IUMFQGNOSA-N
MW487.56 g/mol
LogP4.48
Rot. Bonds8

About 2-(hydroxymethyl)-6-[4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]oxan-4-ol

2-(hydroxymethyl)-6-[4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]oxan-4-ol (PubChem CID 134255159) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]oxan-4-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]oxan-4-ol
PubChem CID134255159
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name2-(hydroxymethyl)-6-[4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]oxan-4-ol
SMILESCOc1cc(OC2CC(O)CC(CO)O2)ccc1/C=C/c1cc(/C=C/c2ccc3cc[nH]c3c2)n[nH]1
InChIInChI=1S/C28H29N3O5/c1-34-27-16-24(35-28-15-23(33)14-25(17-32)36-28)9-6-20(27)5-8-22-13-21(30-31-22)7-3-18-2-4-19-10-11-29-26(19)12-18/h2-13,16,23,25,28-29,32-33H,14-15,17H2,1H3,(H,30,31)/b7-3+,8-5+
InChIKeyPXPRZSSCOMLEOK-IUMFQGNOSA-N
XLogP4.48
TPSA112.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-(hydroxymethyl)-6-[4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]oxan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]oxan-4-ol?
The IUPAC name of 2-(hydroxymethyl)-6-[4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]oxan-4-ol (CID 134255159) is 2-(hydroxymethyl)-6-[4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]oxan-4-ol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]oxan-4-ol?
The canonical SMILES for 2-(hydroxymethyl)-6-[4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]oxan-4-ol is COc1cc(OC2CC(O)CC(CO)O2)ccc1/C=C/c1cc(/C=C/c2ccc3cc[nH]c3c2)n[nH]1.
What is the InChIKey of 2-(hydroxymethyl)-6-[4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]oxan-4-ol?
The InChIKey is PXPRZSSCOMLEOK-IUMFQGNOSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-34-27-16-24(35-28-15-23(33)14-25(17-32)36-28)9-6-20(27)5-8-22-13-21(30-31-22)7-3-18-2-4-19-10-11-29-26(19)12-18/h2-13,16,23,25,28-29,32-33H,14-15,17H2,1H3,(H,30,31)/b7-3+,8-5+.
What are the key properties of 2-(hydroxymethyl)-6-[4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]oxan-4-ol?
2-(hydroxymethyl)-6-[4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]oxan-4-ol has a molecular weight of 487.56 g/mol, XLogP of 4.48, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]-3-methoxyphenoxy]oxan-4-ol is sourced from PubChem (CID 134255159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).