ethyl 2-[4-[1-(2-ethoxy-2-oxoacetyl)-3-propan-2-ylindazol-5-yl]oxy-3,5-dimethylanilino]-2-oxoacetate

C26H29N3O7 — CID 21353738

IUPACethyl 2-[4-[1-(2-ethoxy-2-oxoacetyl)-3-propan-2-ylindazol-5-yl]oxy-3,5-dimethylanilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc3c(c2)c(C(C)C)nn3C(=O)C(=O)OCC)c(C)c1
InChIInChI=1S/C26H29N3O7/c1-7-34-25(32)23(30)27-17-11-15(5)22(16(6)12-17)36-18-9-10-20-19(13-18)21(14(3)4)28-29(20)24(31)26(33)35-8-2/h9-14H,7-8H2,1-6H3,(H,27,30)
InChIKeyMQWREBHEYNQPKK-UHFFFAOYSA-N
MW495.53 g/mol
LogP4.27
Rot. Bonds6

About ethyl 2-[4-[1-(2-ethoxy-2-oxoacetyl)-3-propan-2-ylindazol-5-yl]oxy-3,5-dimethylanilino]-2-oxoacetate

ethyl 2-[4-[1-(2-ethoxy-2-oxoacetyl)-3-propan-2-ylindazol-5-yl]oxy-3,5-dimethylanilino]-2-oxoacetate (PubChem CID 21353738) has the molecular formula C26H29N3O7 and a molecular weight of 495.53 g/mol. Its IUPAC name is ethyl 2-[4-[1-(2-ethoxy-2-oxoacetyl)-3-propan-2-ylindazol-5-yl]oxy-3,5-dimethylanilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[1-(2-ethoxy-2-oxoacetyl)-3-propan-2-ylindazol-5-yl]oxy-3,5-dimethylanilino]-2-oxoacetate
PubChem CID21353738
Molecular FormulaC26H29N3O7
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Nameethyl 2-[4-[1-(2-ethoxy-2-oxoacetyl)-3-propan-2-ylindazol-5-yl]oxy-3,5-dimethylanilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc3c(c2)c(C(C)C)nn3C(=O)C(=O)OCC)c(C)c1
InChIInChI=1S/C26H29N3O7/c1-7-34-25(32)23(30)27-17-11-15(5)22(16(6)12-17)36-18-9-10-20-19(13-18)21(14(3)4)28-29(20)24(31)26(33)35-8-2/h9-14H,7-8H2,1-6H3,(H,27,30)
InChIKeyMQWREBHEYNQPKK-UHFFFAOYSA-N
XLogP4.27
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1-(2-ethoxy-2-oxoacetyl)-3-propan-2-ylindazol-5-yl]oxy-3,5-dimethylanilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[1-(2-ethoxy-2-oxoacetyl)-3-propan-2-ylindazol-5-yl]oxy-3,5-dimethylanilino]-2-oxoacetate (CID 21353738) is ethyl 2-[4-[1-(2-ethoxy-2-oxoacetyl)-3-propan-2-ylindazol-5-yl]oxy-3,5-dimethylanilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[1-(2-ethoxy-2-oxoacetyl)-3-propan-2-ylindazol-5-yl]oxy-3,5-dimethylanilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[1-(2-ethoxy-2-oxoacetyl)-3-propan-2-ylindazol-5-yl]oxy-3,5-dimethylanilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc3c(c2)c(C(C)C)nn3C(=O)C(=O)OCC)c(C)c1.
What is the InChIKey of ethyl 2-[4-[1-(2-ethoxy-2-oxoacetyl)-3-propan-2-ylindazol-5-yl]oxy-3,5-dimethylanilino]-2-oxoacetate?
The InChIKey is MQWREBHEYNQPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7/c1-7-34-25(32)23(30)27-17-11-15(5)22(16(6)12-17)36-18-9-10-20-19(13-18)21(14(3)4)28-29(20)24(31)26(33)35-8-2/h9-14H,7-8H2,1-6H3,(H,27,30).
What are the key properties of ethyl 2-[4-[1-(2-ethoxy-2-oxoacetyl)-3-propan-2-ylindazol-5-yl]oxy-3,5-dimethylanilino]-2-oxoacetate?
ethyl 2-[4-[1-(2-ethoxy-2-oxoacetyl)-3-propan-2-ylindazol-5-yl]oxy-3,5-dimethylanilino]-2-oxoacetate has a molecular weight of 495.53 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1-(2-ethoxy-2-oxoacetyl)-3-propan-2-ylindazol-5-yl]oxy-3,5-dimethylanilino]-2-oxoacetate is sourced from PubChem (CID 21353738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).