ethyl 6-[2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylphenoxy]hexanoate

C33H37N3O4S — CID 91346938

IUPACethyl 6-[2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylphenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccccc1Sc1ccc2c(C=Cc3ccccn3)nn(C3CCCCO3)c2c1
InChIInChI=1S/C33H37N3O4S/c1-2-38-33(37)16-4-3-10-22-39-30-13-5-6-14-31(30)41-26-18-19-27-28(20-17-25-12-7-9-21-34-25)35-36(29(27)24-26)32-15-8-11-23-40-32/h5-7,9,12-14,17-21,24,32H,2-4,8,10-11,15-16,22-23H2,1H3
InChIKeyYGWZYDGJOPZTJU-UHFFFAOYSA-N
MW571.74 g/mol
LogP7.95
Rot. Bonds13

About ethyl 6-[2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylphenoxy]hexanoate

ethyl 6-[2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylphenoxy]hexanoate (PubChem CID 91346938) has the molecular formula C33H37N3O4S and a molecular weight of 571.74 g/mol. Its IUPAC name is ethyl 6-[2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylphenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylphenoxy]hexanoate
PubChem CID91346938
Molecular FormulaC33H37N3O4S
Molecular Weight571.74 g/mol
Exact Mass571.25
IUPAC Nameethyl 6-[2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylphenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccccc1Sc1ccc2c(C=Cc3ccccn3)nn(C3CCCCO3)c2c1
InChIInChI=1S/C33H37N3O4S/c1-2-38-33(37)16-4-3-10-22-39-30-13-5-6-14-31(30)41-26-18-19-27-28(20-17-25-12-7-9-21-34-25)35-36(29(27)24-26)32-15-8-11-23-40-32/h5-7,9,12-14,17-21,24,32H,2-4,8,10-11,15-16,22-23H2,1H3
InChIKeyYGWZYDGJOPZTJU-UHFFFAOYSA-N
XLogP7.95
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.74
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 6-[2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylphenoxy]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[2-[1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylanilino]-6-oxohexanoate
CID 162313499
N-methyl-2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide
CID 73312181
N-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]indazol-6-yl]sulfanylbenzamide
CID 175999699
6-nitro-1-[(2R)-oxan-2-yl]-3-[(E)-2-pyridin-2-ylethenyl]indazole
CID 86327965
ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate
CID 69063059
2-[3-[(1E,3Z,5Z)-3-aminoocta-1,3,5,7-tetraenyl]-1-(oxan-2-yl)indazol-6-yl]sulfanyl-N-methylbenzamide
CID 89086517
cyclopropyl (2S)-2-methyl-3-[[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]-naphthalen-1-yloxyphosphoryl]propanoate
CID 158249229
ethyl 2-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]acetate
CID 134138342
N-ethoxy-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide
CID 91606124
6-[[2-[ethyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]hexanoic acid
CID 155424969
methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate
CID 162325055
ethyl 6-(2-prop-1-enylphenoxy)hexanoate
CID 77024450

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylphenoxy]hexanoate?
The IUPAC name of ethyl 6-[2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylphenoxy]hexanoate (CID 91346938) is ethyl 6-[2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylphenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylphenoxy]hexanoate?
The canonical SMILES for ethyl 6-[2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylphenoxy]hexanoate is CCOC(=O)CCCCCOc1ccccc1Sc1ccc2c(C=Cc3ccccn3)nn(C3CCCCO3)c2c1.
What is the InChIKey of ethyl 6-[2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylphenoxy]hexanoate?
The InChIKey is YGWZYDGJOPZTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O4S/c1-2-38-33(37)16-4-3-10-22-39-30-13-5-6-14-31(30)41-26-18-19-27-28(20-17-25-12-7-9-21-34-25)35-36(29(27)24-26)32-15-8-11-23-40-32/h5-7,9,12-14,17-21,24,32H,2-4,8,10-11,15-16,22-23H2,1H3.
What are the key properties of ethyl 6-[2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylphenoxy]hexanoate?
ethyl 6-[2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylphenoxy]hexanoate has a molecular weight of 571.74 g/mol, XLogP of 7.95, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylphenoxy]hexanoate is sourced from PubChem (CID 91346938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).