ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indol-3-yl]methoxy]phenyl]acetate

C32H31N3O4 — CID 170558878

IUPACethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cn(C2CCOC2)c2ccc(-c3cccc4c(N)nccc34)cc12
InChIInChI=1S/C32H31N3O4/c1-2-38-31(36)17-22-6-3-4-9-30(22)39-19-23-18-35(24-13-15-37-20-24)29-11-10-21(16-28(23)29)25-7-5-8-27-26(25)12-14-34-32(27)33/h3-12,14,16,18,24H,2,13,15,17,19-20H2,1H3,(H2,33,34)
InChIKeyAPQLTSOBMBXXRE-UHFFFAOYSA-N
MW521.62 g/mol
LogP6.08
Rot. Bonds8

About ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indol-3-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indol-3-yl]methoxy]phenyl]acetate (PubChem CID 170558878) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indol-3-yl]methoxy]phenyl]acetate
PubChem CID170558878
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Nameethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cn(C2CCOC2)c2ccc(-c3cccc4c(N)nccc34)cc12
InChIInChI=1S/C32H31N3O4/c1-2-38-31(36)17-22-6-3-4-9-30(22)39-19-23-18-35(24-13-15-37-20-24)29-11-10-21(16-28(23)29)25-7-5-8-27-26(25)12-14-34-32(27)33/h3-12,14,16,18,24H,2,13,15,17,19-20H2,1H3,(H2,33,34)
InChIKeyAPQLTSOBMBXXRE-UHFFFAOYSA-N
XLogP6.08
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indol-3-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indol-3-yl]methoxy]phenyl]acetate (CID 170558878) is ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indol-3-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indol-3-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indol-3-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cn(C2CCOC2)c2ccc(-c3cccc4c(N)nccc34)cc12.
What is the InChIKey of ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indol-3-yl]methoxy]phenyl]acetate?
The InChIKey is APQLTSOBMBXXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-2-38-31(36)17-22-6-3-4-9-30(22)39-19-23-18-35(24-13-15-37-20-24)29-11-10-21(16-28(23)29)25-7-5-8-27-26(25)12-14-34-32(27)33/h3-12,14,16,18,24H,2,13,15,17,19-20H2,1H3,(H2,33,34).
What are the key properties of ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indol-3-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indol-3-yl]methoxy]phenyl]acetate has a molecular weight of 521.62 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170558878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).