ethyl 4-[(3,4-dimethoxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-4-oxobutanoate

C26H32N2O6 — CID 42695754

IUPACethyl 4-[(3,4-dimethoxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CCc1c[nH]c2ccc(OC)cc12)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C26H32N2O6/c1-5-34-26(30)11-10-25(29)28(17-18-6-9-23(32-3)24(14-18)33-4)13-12-19-16-27-22-8-7-20(31-2)15-21(19)22/h6-9,14-16,27H,5,10-13,17H2,1-4H3
InChIKeyKHITXOJGLKULAU-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.11
Rot. Bonds12

About ethyl 4-[(3,4-dimethoxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-4-oxobutanoate

ethyl 4-[(3,4-dimethoxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-4-oxobutanoate (PubChem CID 42695754) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is ethyl 4-[(3,4-dimethoxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(3,4-dimethoxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
PubChem CID42695754
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Nameethyl 4-[(3,4-dimethoxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CCc1c[nH]c2ccc(OC)cc12)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C26H32N2O6/c1-5-34-26(30)11-10-25(29)28(17-18-6-9-23(32-3)24(14-18)33-4)13-12-19-16-27-22-8-7-20(31-2)15-21(19)22/h6-9,14-16,27H,5,10-13,17H2,1-4H3
InChIKeyKHITXOJGLKULAU-UHFFFAOYSA-N
XLogP4.11
TPSA90.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(3,4-dimethoxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea
CID 16645858
3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
CID 17340921
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea
CID 17340919
N-[(4-chlorophenyl)methyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]dodecanamide
CID 42695765
ethyl 4-[2-(2,4-dichlorophenyl)ethyl-[(3,4-dimethoxyphenyl)methyl]amino]-4-oxobutanoate
CID 42709217
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 42772287
1-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea
CID 17340961
N-[(3,4-dimethoxyphenyl)methyl]-N-propylbutanamide
CID 71106778
N-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxybenzamide
CID 5098221
methyl 2-[4-[[(3-ethoxy-4-hydroxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamothioyl]amino]phenyl]acetate
CID 17340945
N-[(4-ethoxyphenyl)methyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]cyclobutanecarboxamide
CID 10112019
N-[(4-ethoxyphenyl)methyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]cyclohexanecarboxamide
CID 42695733

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,4-dimethoxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(3,4-dimethoxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-4-oxobutanoate (CID 42695754) is ethyl 4-[(3,4-dimethoxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(3,4-dimethoxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(3,4-dimethoxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CCc1c[nH]c2ccc(OC)cc12)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 4-[(3,4-dimethoxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-4-oxobutanoate?
The InChIKey is KHITXOJGLKULAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-5-34-26(30)11-10-25(29)28(17-18-6-9-23(32-3)24(14-18)33-4)13-12-19-16-27-22-8-7-20(31-2)15-21(19)22/h6-9,14-16,27H,5,10-13,17H2,1-4H3.
What are the key properties of ethyl 4-[(3,4-dimethoxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-4-oxobutanoate?
ethyl 4-[(3,4-dimethoxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-4-oxobutanoate has a molecular weight of 468.55 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,4-dimethoxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 42695754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).