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

C42H44N6O3 — CID 123977999

IUPAC2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methylindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methylindol-2-yl)phenoxy]ethyl]acetamide
SMILESCCn1c(-c2ccc(OCCN)cc2)c(C#N)c2ccc(C)cc21.CCn1c(-c2ccc(OCCNC(C)=O)cc2)c(C#N)c2ccc(C)cc21
InChIInChI=1S/C22H23N3O2.C20H21N3O/c1-4-25-21-13-15(2)5-10-19(21)20(14-23)22(25)17-6-8-18(9-7-17)27-12-11-24-16(3)26;1-3-23-19-12-14(2)4-9-17(19)18(13-22)20(23)15-5-7-16(8-6-15)24-11-10-21/h5-10,13H,4,11-12H2,1-3H3,(H,24,26);4-9,12H,3,10-11,21H2,1-2H3
InChIKeyQATJQRGUMLJIMZ-UHFFFAOYSA-N
MW680.85 g/mol
LogP7.87
Rot. Bonds11

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

2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methylindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methylindol-2-yl)phenoxy]ethyl]acetamide (PubChem CID 123977999) has the molecular formula C42H44N6O3 and a molecular weight of 680.85 g/mol. Its IUPAC name is 2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methylindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methylindol-2-yl)phenoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methylindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methylindol-2-yl)phenoxy]ethyl]acetamide
PubChem CID123977999
Molecular FormulaC42H44N6O3
Molecular Weight680.85 g/mol
Exact Mass680.35
IUPAC Name2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methylindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methylindol-2-yl)phenoxy]ethyl]acetamide
SMILESCCn1c(-c2ccc(OCCN)cc2)c(C#N)c2ccc(C)cc21.CCn1c(-c2ccc(OCCNC(C)=O)cc2)c(C#N)c2ccc(C)cc21
InChIInChI=1S/C22H23N3O2.C20H21N3O/c1-4-25-21-13-15(2)5-10-19(21)20(14-23)22(25)17-6-8-18(9-7-17)27-12-11-24-16(3)26;1-3-23-19-12-14(2)4-9-17(19)18(13-22)20(23)15-5-7-16(8-6-15)24-11-10-21/h5-10,13H,4,11-12H2,1-3H3,(H,24,26);4-9,12H,3,10-11,21H2,1-2H3
InChIKeyQATJQRGUMLJIMZ-UHFFFAOYSA-N
XLogP7.87
TPSA131.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methylindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methylindol-2-yl)phenoxy]ethyl]acetamide?
The IUPAC name of 2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methylindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methylindol-2-yl)phenoxy]ethyl]acetamide (CID 123977999) is 2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methylindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methylindol-2-yl)phenoxy]ethyl]acetamide.
What is the SMILES notation for 2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methylindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methylindol-2-yl)phenoxy]ethyl]acetamide?
The canonical SMILES for 2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methylindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methylindol-2-yl)phenoxy]ethyl]acetamide is CCn1c(-c2ccc(OCCN)cc2)c(C#N)c2ccc(C)cc21.CCn1c(-c2ccc(OCCNC(C)=O)cc2)c(C#N)c2ccc(C)cc21.
What is the InChIKey of 2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methylindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methylindol-2-yl)phenoxy]ethyl]acetamide?
The InChIKey is QATJQRGUMLJIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2.C20H21N3O/c1-4-25-21-13-15(2)5-10-19(21)20(14-23)22(25)17-6-8-18(9-7-17)27-12-11-24-16(3)26;1-3-23-19-12-14(2)4-9-17(19)18(13-22)20(23)15-5-7-16(8-6-15)24-11-10-21/h5-10,13H,4,11-12H2,1-3H3,(H,24,26);4-9,12H,3,10-11,21H2,1-2H3.
What are the key properties of 2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methylindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methylindol-2-yl)phenoxy]ethyl]acetamide?
2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methylindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methylindol-2-yl)phenoxy]ethyl]acetamide has a molecular weight of 680.85 g/mol, XLogP of 7.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methylindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methylindol-2-yl)phenoxy]ethyl]acetamide is sourced from PubChem (CID 123977999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).