[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate

C21H21NO6 — CID 7753439

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C=O)ccc1OCC(=O)OCC(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H21NO6/c1-26-19-9-14(11-23)5-8-18(19)27-13-21(25)28-12-20(24)22-17-7-6-15-3-2-4-16(15)10-17/h5-11H,2-4,12-13H2,1H3,(H,22,24)
InChIKeyLYWSIEGVNXLSAJ-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.56
Rot. Bonds8

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate (PubChem CID 7753439) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
PubChem CID7753439
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C=O)ccc1OCC(=O)OCC(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H21NO6/c1-26-19-9-14(11-23)5-8-18(19)27-13-21(25)28-12-20(24)22-17-7-6-15-3-2-4-16(15)10-17/h5-11H,2-4,12-13H2,1H3,(H,22,24)
InChIKeyLYWSIEGVNXLSAJ-UHFFFAOYSA-N
XLogP2.56
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 8988355
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021085
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7210908
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753461
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 30034039
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753577
[2-(4-chloroanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907929
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871018
2-(4-formyl-2-methoxyphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 26654844
2-(4-formyl-2-methoxyphenoxy)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 26459128

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate (CID 7753439) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate is COc1cc(C=O)ccc1OCC(=O)OCC(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The InChIKey is LYWSIEGVNXLSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-26-19-9-14(11-23)5-8-18(19)27-13-21(25)28-12-20(24)22-17-7-6-15-3-2-4-16(15)10-17/h5-11H,2-4,12-13H2,1H3,(H,22,24).
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate has a molecular weight of 383.40 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 7753439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).