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

C45H50N6O4 — CID 158157293

IUPAC2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methylindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methylindol-2-yl)phenoxy]ethyl]formamide;oxolane
SMILESC1CCOC1.CCn1c(-c2ccc(OCCN)cc2)c(C#N)c2ccc(C)cc21.CCn1c(-c2ccc(OCCNC=O)cc2)c(C#N)c2ccc(C)cc21
InChIInChI=1S/C21H21N3O2.C20H21N3O.C4H8O/c1-3-24-20-12-15(2)4-9-18(20)19(13-22)21(24)16-5-7-17(8-6-16)26-11-10-23-14-25;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;1-2-4-5-3-1/h4-9,12,14H,3,10-11H2,1-2H3,(H,23,25);4-9,12H,3,10-11,21H2,1-2H3;1-4H2
InChIKeyFVVQSQUNOQSMIY-UHFFFAOYSA-N
MW738.93 g/mol
LogP8.28
Rot. Bonds12

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]formamide;oxolane

2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methylindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methylindol-2-yl)phenoxy]ethyl]formamide;oxolane (PubChem CID 158157293) has the molecular formula C45H50N6O4 and a molecular weight of 738.93 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]formamide;oxolane.

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]formamide;oxolane
PubChem CID158157293
Molecular FormulaC45H50N6O4
Molecular Weight738.93 g/mol
Exact Mass738.39
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]formamide;oxolane
SMILESC1CCOC1.CCn1c(-c2ccc(OCCN)cc2)c(C#N)c2ccc(C)cc21.CCn1c(-c2ccc(OCCNC=O)cc2)c(C#N)c2ccc(C)cc21
InChIInChI=1S/C21H21N3O2.C20H21N3O.C4H8O/c1-3-24-20-12-15(2)4-9-18(20)19(13-22)21(24)16-5-7-17(8-6-16)26-11-10-23-14-25;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;1-2-4-5-3-1/h4-9,12,14H,3,10-11H2,1-2H3,(H,23,25);4-9,12H,3,10-11,21H2,1-2H3;1-4H2
InChIKeyFVVQSQUNOQSMIY-UHFFFAOYSA-N
XLogP8.28
TPSA140.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.93
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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]formamide;oxolane?
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]formamide;oxolane (CID 158157293) 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]formamide;oxolane.
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]formamide;oxolane?
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]formamide;oxolane is C1CCOC1.CCn1c(-c2ccc(OCCN)cc2)c(C#N)c2ccc(C)cc21.CCn1c(-c2ccc(OCCNC=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]formamide;oxolane?
The InChIKey is FVVQSQUNOQSMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2.C20H21N3O.C4H8O/c1-3-24-20-12-15(2)4-9-18(20)19(13-22)21(24)16-5-7-17(8-6-16)26-11-10-23-14-25;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;1-2-4-5-3-1/h4-9,12,14H,3,10-11H2,1-2H3,(H,23,25);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-methylindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methylindol-2-yl)phenoxy]ethyl]formamide;oxolane?
2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methylindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methylindol-2-yl)phenoxy]ethyl]formamide;oxolane has a molecular weight of 738.93 g/mol, XLogP of 8.28, 12 rotatable bonds, 2 hydrogen bond donors, and 9 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]formamide;oxolane is sourced from PubChem (CID 158157293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).