2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide

C34H44N4O4 — CID 3517804

IUPAC2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1OC)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H44N4O4/c1-41-14-13-38(33(40)36-34-18-24-15-25(19-34)17-26(16-24)20-34)23-32(39)37(22-28-7-3-6-10-31(28)42-2)12-11-27-21-35-30-9-5-4-8-29(27)30/h3-10,21,24-26,35H,11-20,22-23H2,1-2H3,(H,36,40)
InChIKeyHOZIQNZLCAYFCD-UHFFFAOYSA-N
MW572.75 g/mol
LogP5.37
Rot. Bonds12

About 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide

2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 3517804) has the molecular formula C34H44N4O4 and a molecular weight of 572.75 g/mol. Its IUPAC name is 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID3517804
Molecular FormulaC34H44N4O4
Molecular Weight572.75 g/mol
Exact Mass572.34
IUPAC Name2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1OC)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H44N4O4/c1-41-14-13-38(33(40)36-34-18-24-15-25(19-34)17-26(16-24)20-34)23-32(39)37(22-28-7-3-6-10-31(28)42-2)12-11-27-21-35-30-9-5-4-8-29(27)30/h3-10,21,24-26,35H,11-20,22-23H2,1-2H3,(H,36,40)
InChIKeyHOZIQNZLCAYFCD-UHFFFAOYSA-N
XLogP5.37
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
CID 4098395
2-[ethylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 3513034
2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 3422444
N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 42772639
2-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 4033757
methyl 5-[butyl-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]amino]-5-oxopentanoate
CID 42778564
2-[benzylcarbamoyl(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42772400
N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
CID 3703241
2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 3360723
2-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 4089916
N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 3886762
2-[benzylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4205896

Frequently Asked Questions

What is the IUPAC name of 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide (CID 3517804) is 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide is COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1OC)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is HOZIQNZLCAYFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O4/c1-41-14-13-38(33(40)36-34-18-24-15-25(19-34)17-26(16-24)20-34)23-32(39)37(22-28-7-3-6-10-31(28)42-2)12-11-27-21-35-30-9-5-4-8-29(27)30/h3-10,21,24-26,35H,11-20,22-23H2,1-2H3,(H,36,40).
What are the key properties of 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide?
2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 572.75 g/mol, XLogP of 5.37, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 3517804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).