N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide

C31H36N4O4S — CID 42772639

IUPACN-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1OC)C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C31H36N4O4S/c1-38-19-18-35(31(37)33-25-12-14-26(40-3)15-13-25)22-30(36)34(21-24-8-4-7-11-29(24)39-2)17-16-23-20-32-28-10-6-5-9-27(23)28/h4-15,20,32H,16-19,21-22H2,1-3H3,(H,33,37)
InChIKeyCSEZBQKONOXTSJ-UHFFFAOYSA-N
MW560.72 g/mol
LogP5.65
Rot. Bonds13

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

N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 42772639) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID42772639
Molecular FormulaC31H36N4O4S
Molecular Weight560.72 g/mol
Exact Mass560.25
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1OC)C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C31H36N4O4S/c1-38-19-18-35(31(37)33-25-12-14-26(40-3)15-13-25)22-30(36)34(21-24-8-4-7-11-29(24)39-2)17-16-23-20-32-28-10-6-5-9-27(23)28/h4-15,20,32H,16-19,21-22H2,1-3H3,(H,33,37)
InChIKeyCSEZBQKONOXTSJ-UHFFFAOYSA-N
XLogP5.65
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide
CID 42772419
2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5062008
2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 3360723
2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 3517804
2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3312586
N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl(phenylcarbamoyl)amino]acetamide
CID 4122876
2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
CID 42772674
N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide
CID 42772399
2-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 4033757
2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4089724

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide (CID 42772639) is N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide is COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1OC)C(=O)Nc1ccc(SC)cc1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is CSEZBQKONOXTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-38-19-18-35(31(37)33-25-12-14-26(40-3)15-13-25)22-30(36)34(21-24-8-4-7-11-29(24)39-2)17-16-23-20-32-28-10-6-5-9-27(23)28/h4-15,20,32H,16-19,21-22H2,1-3H3,(H,33,37).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide?
N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 560.72 g/mol, XLogP of 5.65, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 42772639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).