ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate

C29H32N4O2S — CID 69063059

IUPACethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate
SMILESCCOC(=O)CCCCCCNc1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C29H32N4O2S/c1-2-35-29(34)14-5-3-4-9-20-31-26-12-6-7-13-28(26)36-23-16-17-24-25(32-33-27(24)21-23)18-15-22-11-8-10-19-30-22/h6-8,10-13,15-19,21,31H,2-5,9,14,20H2,1H3,(H,32,33)/b18-15+
InChIKeyXHRHYQULJKSKRT-OBGWFSINSA-N
MW500.67 g/mol
LogP7.20
Rot. Bonds13

About ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate

ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate (PubChem CID 69063059) has the molecular formula C29H32N4O2S and a molecular weight of 500.67 g/mol. Its IUPAC name is ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate
PubChem CID69063059
Molecular FormulaC29H32N4O2S
Molecular Weight500.67 g/mol
Exact Mass500.22
IUPAC Nameethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate
SMILESCCOC(=O)CCCCCCNc1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C29H32N4O2S/c1-2-35-29(34)14-5-3-4-9-20-31-26-12-6-7-13-28(26)36-23-16-17-24-25(32-33-27(24)21-23)18-15-22-11-8-10-19-30-22/h6-8,10-13,15-19,21,31H,2-5,9,14,20H2,1H3,(H,32,33)/b18-15+
InChIKeyXHRHYQULJKSKRT-OBGWFSINSA-N
XLogP7.20
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate?
The IUPAC name of ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate (CID 69063059) is ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate.
What is the SMILES notation for ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate?
The canonical SMILES for ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate is CCOC(=O)CCCCCCNc1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate?
The InChIKey is XHRHYQULJKSKRT-OBGWFSINSA-N. The full InChI is InChI=1S/C29H32N4O2S/c1-2-35-29(34)14-5-3-4-9-20-31-26-12-6-7-13-28(26)36-23-16-17-24-25(32-33-27(24)21-23)18-15-22-11-8-10-19-30-22/h6-8,10-13,15-19,21,31H,2-5,9,14,20H2,1H3,(H,32,33)/b18-15+.
What are the key properties of ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate?
ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate has a molecular weight of 500.67 g/mol, XLogP of 7.20, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate is sourced from PubChem (CID 69063059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).