ethyl 5-(4-tert-butylphenyl)-3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate

C36H44N2O5 — CID 66657717

IUPACethyl 5-(4-tert-butylphenyl)-3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
SMILESCCOC(=O)CCNCc1c(C(=O)OCC)n(-c2ccc(OC(C)C)cc2)c2ccc(-c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C36H44N2O5/c1-8-41-33(39)20-21-37-23-31-30-22-26(25-10-13-27(14-11-25)36(5,6)7)12-19-32(30)38(34(31)35(40)42-9-2)28-15-17-29(18-16-28)43-24(3)4/h10-19,22,24,37H,8-9,20-21,23H2,1-7H3
InChIKeySGAYDQDUVRXIHA-UHFFFAOYSA-N
MW584.76 g/mol
LogP7.60
Rot. Bonds12

About ethyl 5-(4-tert-butylphenyl)-3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate

ethyl 5-(4-tert-butylphenyl)-3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate (PubChem CID 66657717) has the molecular formula C36H44N2O5 and a molecular weight of 584.76 g/mol. Its IUPAC name is ethyl 5-(4-tert-butylphenyl)-3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-tert-butylphenyl)-3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
PubChem CID66657717
Molecular FormulaC36H44N2O5
Molecular Weight584.76 g/mol
Exact Mass584.33
IUPAC Nameethyl 5-(4-tert-butylphenyl)-3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
SMILESCCOC(=O)CCNCc1c(C(=O)OCC)n(-c2ccc(OC(C)C)cc2)c2ccc(-c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C36H44N2O5/c1-8-41-33(39)20-21-37-23-31-30-22-26(25-10-13-27(14-11-25)36(5,6)7)12-19-32(30)38(34(31)35(40)42-9-2)28-15-17-29(18-16-28)43-24(3)4/h10-19,22,24,37H,8-9,20-21,23H2,1-7H3
InChIKeySGAYDQDUVRXIHA-UHFFFAOYSA-N
XLogP7.60
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-(4-tert-butylphenyl)-3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate?
The IUPAC name of ethyl 5-(4-tert-butylphenyl)-3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate (CID 66657717) is ethyl 5-(4-tert-butylphenyl)-3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-tert-butylphenyl)-3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-tert-butylphenyl)-3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate is CCOC(=O)CCNCc1c(C(=O)OCC)n(-c2ccc(OC(C)C)cc2)c2ccc(-c3ccc(C(C)(C)C)cc3)cc12.
What is the InChIKey of ethyl 5-(4-tert-butylphenyl)-3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate?
The InChIKey is SGAYDQDUVRXIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O5/c1-8-41-33(39)20-21-37-23-31-30-22-26(25-10-13-27(14-11-25)36(5,6)7)12-19-32(30)38(34(31)35(40)42-9-2)28-15-17-29(18-16-28)43-24(3)4/h10-19,22,24,37H,8-9,20-21,23H2,1-7H3.
What are the key properties of ethyl 5-(4-tert-butylphenyl)-3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate?
ethyl 5-(4-tert-butylphenyl)-3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate has a molecular weight of 584.76 g/mol, XLogP of 7.60, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-tert-butylphenyl)-3-[[(3-ethoxy-3-oxopropyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate is sourced from PubChem (CID 66657717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).