ethyl 5-[(5-ethoxycarbonyloxy-2,3-dihydro-1H-inden-1-yl)-[2-(2-methoxyphenyl)ethyl]amino]pentanoate

C28H37NO6 — CID 90024122

IUPACethyl 5-[(5-ethoxycarbonyloxy-2,3-dihydro-1H-inden-1-yl)-[2-(2-methoxyphenyl)ethyl]amino]pentanoate
SMILESCCOC(=O)CCCCN(CCc1ccccc1OC)C1CCc2cc(OC(=O)OCC)ccc21
InChIInChI=1S/C28H37NO6/c1-4-33-27(30)12-8-9-18-29(19-17-21-10-6-7-11-26(21)32-3)25-16-13-22-20-23(14-15-24(22)25)35-28(31)34-5-2/h6-7,10-11,14-15,20,25H,4-5,8-9,12-13,16-19H2,1-3H3
InChIKeyNLDGWVGUOVXYIN-UHFFFAOYSA-N
MW483.61 g/mol
LogP5.50
Rot. Bonds13

About ethyl 5-[(5-ethoxycarbonyloxy-2,3-dihydro-1H-inden-1-yl)-[2-(2-methoxyphenyl)ethyl]amino]pentanoate

ethyl 5-[(5-ethoxycarbonyloxy-2,3-dihydro-1H-inden-1-yl)-[2-(2-methoxyphenyl)ethyl]amino]pentanoate (PubChem CID 90024122) has the molecular formula C28H37NO6 and a molecular weight of 483.61 g/mol. Its IUPAC name is ethyl 5-[(5-ethoxycarbonyloxy-2,3-dihydro-1H-inden-1-yl)-[2-(2-methoxyphenyl)ethyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl 5-[(5-ethoxycarbonyloxy-2,3-dihydro-1H-inden-1-yl)-[2-(2-methoxyphenyl)ethyl]amino]pentanoate
PubChem CID90024122
Molecular FormulaC28H37NO6
Molecular Weight483.61 g/mol
Exact Mass483.26
IUPAC Nameethyl 5-[(5-ethoxycarbonyloxy-2,3-dihydro-1H-inden-1-yl)-[2-(2-methoxyphenyl)ethyl]amino]pentanoate
SMILESCCOC(=O)CCCCN(CCc1ccccc1OC)C1CCc2cc(OC(=O)OCC)ccc21
InChIInChI=1S/C28H37NO6/c1-4-33-27(30)12-8-9-18-29(19-17-21-10-6-7-11-26(21)32-3)25-16-13-22-20-23(14-15-24(22)25)35-28(31)34-5-2/h6-7,10-11,14-15,20,25H,4-5,8-9,12-13,16-19H2,1-3H3
InChIKeyNLDGWVGUOVXYIN-UHFFFAOYSA-N
XLogP5.50
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-ethoxycarbonyloxy-2,3-dihydro-1H-inden-1-yl)-[2-(2-methoxyphenyl)ethyl]amino]pentanoate?
The IUPAC name of ethyl 5-[(5-ethoxycarbonyloxy-2,3-dihydro-1H-inden-1-yl)-[2-(2-methoxyphenyl)ethyl]amino]pentanoate (CID 90024122) is ethyl 5-[(5-ethoxycarbonyloxy-2,3-dihydro-1H-inden-1-yl)-[2-(2-methoxyphenyl)ethyl]amino]pentanoate.
What is the SMILES notation for ethyl 5-[(5-ethoxycarbonyloxy-2,3-dihydro-1H-inden-1-yl)-[2-(2-methoxyphenyl)ethyl]amino]pentanoate?
The canonical SMILES for ethyl 5-[(5-ethoxycarbonyloxy-2,3-dihydro-1H-inden-1-yl)-[2-(2-methoxyphenyl)ethyl]amino]pentanoate is CCOC(=O)CCCCN(CCc1ccccc1OC)C1CCc2cc(OC(=O)OCC)ccc21.
What is the InChIKey of ethyl 5-[(5-ethoxycarbonyloxy-2,3-dihydro-1H-inden-1-yl)-[2-(2-methoxyphenyl)ethyl]amino]pentanoate?
The InChIKey is NLDGWVGUOVXYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO6/c1-4-33-27(30)12-8-9-18-29(19-17-21-10-6-7-11-26(21)32-3)25-16-13-22-20-23(14-15-24(22)25)35-28(31)34-5-2/h6-7,10-11,14-15,20,25H,4-5,8-9,12-13,16-19H2,1-3H3.
What are the key properties of ethyl 5-[(5-ethoxycarbonyloxy-2,3-dihydro-1H-inden-1-yl)-[2-(2-methoxyphenyl)ethyl]amino]pentanoate?
ethyl 5-[(5-ethoxycarbonyloxy-2,3-dihydro-1H-inden-1-yl)-[2-(2-methoxyphenyl)ethyl]amino]pentanoate has a molecular weight of 483.61 g/mol, XLogP of 5.50, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-ethoxycarbonyloxy-2,3-dihydro-1H-inden-1-yl)-[2-(2-methoxyphenyl)ethyl]amino]pentanoate is sourced from PubChem (CID 90024122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).