2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]ethyl]acetamide;oxolane

C46H52N6O6 — CID 159507523

IUPAC2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]ethyl]acetamide;oxolane
SMILESC1CCOC1.CCn1c(-c2ccc(OCCN)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(OCCNC(C)=O)cc2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C22H23N3O3.C20H21N3O2.C4H8O/c1-4-25-21-13-18(27-3)9-10-19(21)20(14-23)22(25)16-5-7-17(8-6-16)28-12-11-24-15(2)26;1-3-23-19-12-16(24-2)8-9-17(19)18(13-22)20(23)14-4-6-15(7-5-14)25-11-10-21;1-2-4-5-3-1/h5-10,13H,4,11-12H2,1-3H3,(H,24,26);4-9,12H,3,10-11,21H2,1-2H3;1-4H2
InChIKeyMAEMAKQGVOAAFG-UHFFFAOYSA-N
MW784.96 g/mol
LogP8.07
Rot. Bonds13

About 2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]ethyl]acetamide;oxolane

2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]ethyl]acetamide;oxolane (PubChem CID 159507523) has the molecular formula C46H52N6O6 and a molecular weight of 784.96 g/mol. Its IUPAC name is 2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]ethyl]acetamide;oxolane.

Molecular Properties

Compound Name2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]ethyl]acetamide;oxolane
PubChem CID159507523
Molecular FormulaC46H52N6O6
Molecular Weight784.96 g/mol
Exact Mass784.39
IUPAC Name2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]ethyl]acetamide;oxolane
SMILESC1CCOC1.CCn1c(-c2ccc(OCCN)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(OCCNC(C)=O)cc2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C22H23N3O3.C20H21N3O2.C4H8O/c1-4-25-21-13-18(27-3)9-10-19(21)20(14-23)22(25)16-5-7-17(8-6-16)28-12-11-24-15(2)26;1-3-23-19-12-16(24-2)8-9-17(19)18(13-22)20(23)14-4-6-15(7-5-14)25-11-10-21;1-2-4-5-3-1/h5-10,13H,4,11-12H2,1-3H3,(H,24,26);4-9,12H,3,10-11,21H2,1-2H3;1-4H2
InChIKeyMAEMAKQGVOAAFG-UHFFFAOYSA-N
XLogP8.07
TPSA158.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.96
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]ethyl]acetamide;oxolane?
The IUPAC name of 2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]ethyl]acetamide;oxolane (CID 159507523) is 2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]ethyl]acetamide;oxolane.
What is the SMILES notation for 2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]ethyl]acetamide;oxolane?
The canonical SMILES for 2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]ethyl]acetamide;oxolane is C1CCOC1.CCn1c(-c2ccc(OCCN)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(OCCNC(C)=O)cc2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of 2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]ethyl]acetamide;oxolane?
The InChIKey is MAEMAKQGVOAAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3.C20H21N3O2.C4H8O/c1-4-25-21-13-18(27-3)9-10-19(21)20(14-23)22(25)16-5-7-17(8-6-16)28-12-11-24-15(2)26;1-3-23-19-12-16(24-2)8-9-17(19)18(13-22)20(23)14-4-6-15(7-5-14)25-11-10-21;1-2-4-5-3-1/h5-10,13H,4,11-12H2,1-3H3,(H,24,26);4-9,12H,3,10-11,21H2,1-2H3;1-4H2.
What are the key properties of 2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]ethyl]acetamide;oxolane?
2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]ethyl]acetamide;oxolane has a molecular weight of 784.96 g/mol, XLogP of 8.07, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]ethyl]acetamide;oxolane is sourced from PubChem (CID 159507523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).