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

C28H28N4O3S — CID 162325055

IUPACmethyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate
SMILESCOC(=O)CCCCCC(=O)Nc1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C28H28N4O3S/c1-35-28(34)13-4-2-3-12-27(33)30-24-10-5-6-11-26(24)36-21-15-16-22-23(31-32-25(22)19-21)17-14-20-9-7-8-18-29-20/h5-11,14-19H,2-4,12-13H2,1H3,(H,30,33)(H,31,32)/b17-14+
InChIKeyOVPYKGNXHNBHIO-SAPNQHFASA-N
MW500.62 g/mol
LogP6.34
Rot. Bonds11

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

methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate (PubChem CID 162325055) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate.

Molecular Properties

Compound Namemethyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate
PubChem CID162325055
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Namemethyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate
SMILESCOC(=O)CCCCCC(=O)Nc1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C28H28N4O3S/c1-35-28(34)13-4-2-3-12-27(33)30-24-10-5-6-11-26(24)36-21-15-16-22-23(31-32-25(22)19-21)17-14-20-9-7-8-18-29-20/h5-11,14-19H,2-4,12-13H2,1H3,(H,30,33)(H,31,32)/b17-14+
InChIKeyOVPYKGNXHNBHIO-SAPNQHFASA-N
XLogP6.34
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 56.34
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 methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate?
The IUPAC name of methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate (CID 162325055) is methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate.
What is the SMILES notation for methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate?
The canonical SMILES for methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate is COC(=O)CCCCCC(=O)Nc1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate?
The InChIKey is OVPYKGNXHNBHIO-SAPNQHFASA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-35-28(34)13-4-2-3-12-27(33)30-24-10-5-6-11-26(24)36-21-15-16-22-23(31-32-25(22)19-21)17-14-20-9-7-8-18-29-20/h5-11,14-19H,2-4,12-13H2,1H3,(H,30,33)(H,31,32)/b17-14+.
What are the key properties of methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate?
methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate has a molecular weight of 500.62 g/mol, XLogP of 6.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxo-7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate is sourced from PubChem (CID 162325055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).