ethyl 6-[2-[1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylanilino]-6-oxohexanoate

C33H36N4O4S — CID 162313499

IUPACethyl 6-[2-[1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylanilino]-6-oxohexanoate
SMILESCCOC(=O)CCCCC(=O)Nc1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C3CCCCO3)c2c1
InChIInChI=1S/C33H36N4O4S/c1-2-40-33(39)16-6-5-14-31(38)35-28-12-3-4-13-30(28)42-25-18-19-26-27(20-17-24-11-7-9-21-34-24)36-37(29(26)23-25)32-15-8-10-22-41-32/h3-4,7,9,11-13,17-21,23,32H,2,5-6,8,10,14-16,22H2,1H3,(H,35,38)/b20-17+
InChIKeyHGGQJTIPUORLNT-LVZFUZTISA-N
MW584.74 g/mol
LogP7.51
Rot. Bonds12

About ethyl 6-[2-[1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylanilino]-6-oxohexanoate

ethyl 6-[2-[1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylanilino]-6-oxohexanoate (PubChem CID 162313499) has the molecular formula C33H36N4O4S and a molecular weight of 584.74 g/mol. Its IUPAC name is ethyl 6-[2-[1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylanilino]-6-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-[2-[1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylanilino]-6-oxohexanoate
PubChem CID162313499
Molecular FormulaC33H36N4O4S
Molecular Weight584.74 g/mol
Exact Mass584.25
IUPAC Nameethyl 6-[2-[1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylanilino]-6-oxohexanoate
SMILESCCOC(=O)CCCCC(=O)Nc1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C3CCCCO3)c2c1
InChIInChI=1S/C33H36N4O4S/c1-2-40-33(39)16-6-5-14-31(38)35-28-12-3-4-13-30(28)42-25-18-19-26-27(20-17-24-11-7-9-21-34-24)36-37(29(26)23-25)32-15-8-10-22-41-32/h3-4,7,9,11-13,17-21,23,32H,2,5-6,8,10,14-16,22H2,1H3,(H,35,38)/b20-17+
InChIKeyHGGQJTIPUORLNT-LVZFUZTISA-N
XLogP7.51
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 6-[2-[1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylanilino]-6-oxohexanoate?
The IUPAC name of ethyl 6-[2-[1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylanilino]-6-oxohexanoate (CID 162313499) is ethyl 6-[2-[1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylanilino]-6-oxohexanoate.
What is the SMILES notation for ethyl 6-[2-[1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylanilino]-6-oxohexanoate?
The canonical SMILES for ethyl 6-[2-[1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylanilino]-6-oxohexanoate is CCOC(=O)CCCCC(=O)Nc1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C3CCCCO3)c2c1.
What is the InChIKey of ethyl 6-[2-[1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylanilino]-6-oxohexanoate?
The InChIKey is HGGQJTIPUORLNT-LVZFUZTISA-N. The full InChI is InChI=1S/C33H36N4O4S/c1-2-40-33(39)16-6-5-14-31(38)35-28-12-3-4-13-30(28)42-25-18-19-26-27(20-17-24-11-7-9-21-34-24)36-37(29(26)23-25)32-15-8-10-22-41-32/h3-4,7,9,11-13,17-21,23,32H,2,5-6,8,10,14-16,22H2,1H3,(H,35,38)/b20-17+.
What are the key properties of ethyl 6-[2-[1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylanilino]-6-oxohexanoate?
ethyl 6-[2-[1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylanilino]-6-oxohexanoate has a molecular weight of 584.74 g/mol, XLogP of 7.51, 12 rotatable bonds, 1 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-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylanilino]-6-oxohexanoate is sourced from PubChem (CID 162313499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).