2-[6-cyano-1-[2-(dimethylamino)ethyl]-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxyethyl 2-[4-cyano-1-[2-(dimethylamino)ethyl]-5-methoxy-2-methylindol-3-yl]acetate

C36H44N6O6 — CID 91328052

IUPAC2-[6-cyano-1-[2-(dimethylamino)ethyl]-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxyethyl 2-[4-cyano-1-[2-(dimethylamino)ethyl]-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOC(=O)Cc1c(C)n(CCN(C)C)c2cc(C#N)c(OCCOC(=O)Cc3c(C)n(CCN(C)C)c4ccc(OC)c(C#N)c34)cc12
InChIInChI=1S/C36H44N6O6/c1-23-26(19-34(43)46-8)28-18-33(25(21-37)17-31(28)42(23)14-12-40(5)6)47-15-16-48-35(44)20-27-24(2)41(13-11-39(3)4)30-9-10-32(45-7)29(22-38)36(27)30/h9-10,17-18H,11-16,19-20H2,1-8H3
InChIKeyDCSKHGQBGUBBOC-UHFFFAOYSA-N
MW656.78 g/mol
LogP3.97
Rot. Bonds15

About 2-[6-cyano-1-[2-(dimethylamino)ethyl]-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxyethyl 2-[4-cyano-1-[2-(dimethylamino)ethyl]-5-methoxy-2-methylindol-3-yl]acetate

2-[6-cyano-1-[2-(dimethylamino)ethyl]-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxyethyl 2-[4-cyano-1-[2-(dimethylamino)ethyl]-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 91328052) has the molecular formula C36H44N6O6 and a molecular weight of 656.78 g/mol. Its IUPAC name is 2-[6-cyano-1-[2-(dimethylamino)ethyl]-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxyethyl 2-[4-cyano-1-[2-(dimethylamino)ethyl]-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name2-[6-cyano-1-[2-(dimethylamino)ethyl]-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxyethyl 2-[4-cyano-1-[2-(dimethylamino)ethyl]-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID91328052
Molecular FormulaC36H44N6O6
Molecular Weight656.78 g/mol
Exact Mass656.33
IUPAC Name2-[6-cyano-1-[2-(dimethylamino)ethyl]-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxyethyl 2-[4-cyano-1-[2-(dimethylamino)ethyl]-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOC(=O)Cc1c(C)n(CCN(C)C)c2cc(C#N)c(OCCOC(=O)Cc3c(C)n(CCN(C)C)c4ccc(OC)c(C#N)c34)cc12
InChIInChI=1S/C36H44N6O6/c1-23-26(19-34(43)46-8)28-18-33(25(21-37)17-31(28)42(23)14-12-40(5)6)47-15-16-48-35(44)20-27-24(2)41(13-11-39(3)4)30-9-10-32(45-7)29(22-38)36(27)30/h9-10,17-18H,11-16,19-20H2,1-8H3
InChIKeyDCSKHGQBGUBBOC-UHFFFAOYSA-N
XLogP3.97
TPSA134.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[6-cyano-1-[2-(dimethylamino)ethyl]-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxyethyl 2-[4-cyano-1-[2-(dimethylamino)ethyl]-5-methoxy-2-methylindol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[1-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-4-(trifluoromethyl)indol-3-yl]acetate
CID 46214115
methyl 2-[1-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetate;hydrochloride
CID 146065611
methyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate
CID 134640491
methyl 2-[1-(2-aminoethyl)-2,5-dimethylindol-3-yl]acetate
CID 83948475
methyl 2-(4-cyano-5-methoxy-2-methyl-1H-indol-3-yl)acetate
CID 46216285
ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate
CID 134655715
2-(5-acetyloxy-6-fluoro-1,2-dimethylindol-3-yl)acetic acid;methyl 2-(5-acetyloxy-4-fluoro-1,2-dimethylindol-3-yl)acetate;methyl 2-[5-acetyloxy-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]acetate;methyl 2-[1-[2-(dimethylamino)ethyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 158947064
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate
CID 10550211
5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile
CID 117292810
methyl 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 154279284

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyano-1-[2-(dimethylamino)ethyl]-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxyethyl 2-[4-cyano-1-[2-(dimethylamino)ethyl]-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of 2-[6-cyano-1-[2-(dimethylamino)ethyl]-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxyethyl 2-[4-cyano-1-[2-(dimethylamino)ethyl]-5-methoxy-2-methylindol-3-yl]acetate (CID 91328052) is 2-[6-cyano-1-[2-(dimethylamino)ethyl]-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxyethyl 2-[4-cyano-1-[2-(dimethylamino)ethyl]-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for 2-[6-cyano-1-[2-(dimethylamino)ethyl]-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxyethyl 2-[4-cyano-1-[2-(dimethylamino)ethyl]-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for 2-[6-cyano-1-[2-(dimethylamino)ethyl]-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxyethyl 2-[4-cyano-1-[2-(dimethylamino)ethyl]-5-methoxy-2-methylindol-3-yl]acetate is COC(=O)Cc1c(C)n(CCN(C)C)c2cc(C#N)c(OCCOC(=O)Cc3c(C)n(CCN(C)C)c4ccc(OC)c(C#N)c34)cc12.
What is the InChIKey of 2-[6-cyano-1-[2-(dimethylamino)ethyl]-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxyethyl 2-[4-cyano-1-[2-(dimethylamino)ethyl]-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is DCSKHGQBGUBBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O6/c1-23-26(19-34(43)46-8)28-18-33(25(21-37)17-31(28)42(23)14-12-40(5)6)47-15-16-48-35(44)20-27-24(2)41(13-11-39(3)4)30-9-10-32(45-7)29(22-38)36(27)30/h9-10,17-18H,11-16,19-20H2,1-8H3.
What are the key properties of 2-[6-cyano-1-[2-(dimethylamino)ethyl]-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxyethyl 2-[4-cyano-1-[2-(dimethylamino)ethyl]-5-methoxy-2-methylindol-3-yl]acetate?
2-[6-cyano-1-[2-(dimethylamino)ethyl]-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxyethyl 2-[4-cyano-1-[2-(dimethylamino)ethyl]-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 656.78 g/mol, XLogP of 3.97, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyano-1-[2-(dimethylamino)ethyl]-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxyethyl 2-[4-cyano-1-[2-(dimethylamino)ethyl]-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 91328052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).