N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide

C32H38N4O5 — CID 42772399

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide
SMILESCOCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)c(OC)c1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C32H38N4O5/c1-23-8-7-9-26(18-23)34-32(38)36(16-17-39-2)22-31(37)35(21-24-12-13-29(40-3)30(19-24)41-4)15-14-25-20-33-28-11-6-5-10-27(25)28/h5-13,18-20,33H,14-17,21-22H2,1-4H3,(H,34,38)
InChIKeyKJPBOQSWFHOINR-UHFFFAOYSA-N
MW558.68 g/mol
LogP5.25
Rot. Bonds13

About N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide (PubChem CID 42772399) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide
PubChem CID42772399
Molecular FormulaC32H38N4O5
Molecular Weight558.68 g/mol
Exact Mass558.28
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide
SMILESCOCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)c(OC)c1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C32H38N4O5/c1-23-8-7-9-26(18-23)34-32(38)36(16-17-39-2)22-31(37)35(21-24-12-13-29(40-3)30(19-24)41-4)15-14-25-20-33-28-11-6-5-10-27(25)28/h5-13,18-20,33H,14-17,21-22H2,1-4H3,(H,34,38)
InChIKeyKJPBOQSWFHOINR-UHFFFAOYSA-N
XLogP5.25
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzylcarbamoyl(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42772400
2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
CID 42772674
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 42772287
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2,2-dimethylpropanamide
CID 3297564
2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5062008
2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3312586
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
CID 24717172
N-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5111076
2-[(3,5-dimethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 3484550
N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4208633
2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 3538198
2-[(4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 3288351

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide (CID 42772399) is N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide is COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)c(OC)c1)C(=O)Nc1cccc(C)c1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide?
The InChIKey is KJPBOQSWFHOINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-23-8-7-9-26(18-23)34-32(38)36(16-17-39-2)22-31(37)35(21-24-12-13-29(40-3)30(19-24)41-4)15-14-25-20-33-28-11-6-5-10-27(25)28/h5-13,18-20,33H,14-17,21-22H2,1-4H3,(H,34,38).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide has a molecular weight of 558.68 g/mol, XLogP of 5.25, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide is sourced from PubChem (CID 42772399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).