ethyl 5-amino-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate

C29H30N2O4 — CID 158112537

IUPACethyl 5-amino-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate
SMILESCCOC(=O)CC(CCN)c1ccc(O[C@@H]2CCc3c(Oc4ccc(C#N)cc4)cccc32)cc1
InChIInChI=1S/C29H30N2O4/c1-2-33-29(32)18-22(16-17-30)21-8-12-24(13-9-21)35-28-15-14-26-25(28)4-3-5-27(26)34-23-10-6-20(19-31)7-11-23/h3-13,22,28H,2,14-18,30H2,1H3/t22?,28-/m1/s1
InChIKeyFQPNTTJZYABPQN-AALRHGRASA-N
MW470.57 g/mol
LogP5.80
Rot. Bonds10

About ethyl 5-amino-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate

ethyl 5-amino-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate (PubChem CID 158112537) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is ethyl 5-amino-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-amino-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate
PubChem CID158112537
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Nameethyl 5-amino-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate
SMILESCCOC(=O)CC(CCN)c1ccc(O[C@@H]2CCc3c(Oc4ccc(C#N)cc4)cccc32)cc1
InChIInChI=1S/C29H30N2O4/c1-2-33-29(32)18-22(16-17-30)21-8-12-24(13-9-21)35-28-15-14-26-25(28)4-3-5-27(26)34-23-10-6-20(19-31)7-11-23/h3-13,22,28H,2,14-18,30H2,1H3/t22?,28-/m1/s1
InChIKeyFQPNTTJZYABPQN-AALRHGRASA-N
XLogP5.80
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate?
The IUPAC name of ethyl 5-amino-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate (CID 158112537) is ethyl 5-amino-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate.
What is the SMILES notation for ethyl 5-amino-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate?
The canonical SMILES for ethyl 5-amino-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate is CCOC(=O)CC(CCN)c1ccc(O[C@@H]2CCc3c(Oc4ccc(C#N)cc4)cccc32)cc1.
What is the InChIKey of ethyl 5-amino-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate?
The InChIKey is FQPNTTJZYABPQN-AALRHGRASA-N. The full InChI is InChI=1S/C29H30N2O4/c1-2-33-29(32)18-22(16-17-30)21-8-12-24(13-9-21)35-28-15-14-26-25(28)4-3-5-27(26)34-23-10-6-20(19-31)7-11-23/h3-13,22,28H,2,14-18,30H2,1H3/t22?,28-/m1/s1.
What are the key properties of ethyl 5-amino-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate?
ethyl 5-amino-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate has a molecular weight of 470.57 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-[4-[[(1R)-4-(4-cyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate is sourced from PubChem (CID 158112537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).