ethyl 3-(aminomethylamino)-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate

C28H29N3O4 — CID 158460804

IUPACethyl 3-(aminomethylamino)-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate
SMILESCCOC(=O)CC(NCN)c1ccc(O[C@@H]2CCc3c(Oc4ccc(C#N)cc4)cccc32)cc1
InChIInChI=1S/C28H29N3O4/c1-2-33-28(32)16-25(31-18-30)20-8-12-22(13-9-20)35-27-15-14-24-23(27)4-3-5-26(24)34-21-10-6-19(17-29)7-11-21/h3-13,25,27,31H,2,14-16,18,30H2,1H3/t25?,27-/m1/s1
InChIKeyLTLDYKFZPWWNHL-ZCJYOONXSA-N
MW471.56 g/mol
LogP4.92
Rot. Bonds10

About ethyl 3-(aminomethylamino)-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate

ethyl 3-(aminomethylamino)-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate (PubChem CID 158460804) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is ethyl 3-(aminomethylamino)-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(aminomethylamino)-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate
PubChem CID158460804
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Nameethyl 3-(aminomethylamino)-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate
SMILESCCOC(=O)CC(NCN)c1ccc(O[C@@H]2CCc3c(Oc4ccc(C#N)cc4)cccc32)cc1
InChIInChI=1S/C28H29N3O4/c1-2-33-28(32)16-25(31-18-30)20-8-12-22(13-9-20)35-27-15-14-24-23(27)4-3-5-26(24)34-21-10-6-19(17-29)7-11-21/h3-13,25,27,31H,2,14-16,18,30H2,1H3/t25?,27-/m1/s1
InChIKeyLTLDYKFZPWWNHL-ZCJYOONXSA-N
XLogP4.92
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 89724091
ethyl 3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 89729058
ethyl 3-amino-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate
CID 68021613
ethyl 3-amino-3-[4-[[4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate
CID 77389381
4-[[(1R)-1-[4-(1,1,5-trioxo-1,2,6-thiadiazinan-3-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
CID 89723962
ethyl 3-acetamido-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate
CID 89727897
ethyl 3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(sulfamoylamino)propanoate
CID 89728974
3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(sulfamoylamino)propanoic acid
CID 89978467
4-[[(1R)-1-[4-(1-aminopropyl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
CID 89997261
4-[[1-[4-(1-amino-3-oxopropyl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile;ethane;methoxyethane
CID 144359501
[3-amino-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoyl]azanium
CID 144464544
ethyl 5-amino-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate
CID 158112537

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(aminomethylamino)-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate?
The IUPAC name of ethyl 3-(aminomethylamino)-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate (CID 158460804) is ethyl 3-(aminomethylamino)-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-(aminomethylamino)-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-(aminomethylamino)-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate is CCOC(=O)CC(NCN)c1ccc(O[C@@H]2CCc3c(Oc4ccc(C#N)cc4)cccc32)cc1.
What is the InChIKey of ethyl 3-(aminomethylamino)-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate?
The InChIKey is LTLDYKFZPWWNHL-ZCJYOONXSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-2-33-28(32)16-25(31-18-30)20-8-12-22(13-9-20)35-27-15-14-24-23(27)4-3-5-26(24)34-21-10-6-19(17-29)7-11-21/h3-13,25,27,31H,2,14-16,18,30H2,1H3/t25?,27-/m1/s1.
What are the key properties of ethyl 3-(aminomethylamino)-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate?
ethyl 3-(aminomethylamino)-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate has a molecular weight of 471.56 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(aminomethylamino)-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoate is sourced from PubChem (CID 158460804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).