2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C32H44N4O4 — CID 42772190

IUPAC2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CC(C)C)C(=O)NC2CCCCC2)cc1OC
InChIInChI=1S/C32H44N4O4/c1-23(2)20-36(32(38)34-26-10-6-5-7-11-26)22-31(37)35(21-24-14-15-29(39-3)30(18-24)40-4)17-16-25-19-33-28-13-9-8-12-27(25)28/h8-9,12-15,18-19,23,26,33H,5-7,10-11,16-17,20-22H2,1-4H3,(H,34,38)
InChIKeyYMZNKXVJQUDDSW-UHFFFAOYSA-N
MW548.73 g/mol
LogP5.76
Rot. Bonds12

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

2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 42772190) has the molecular formula C32H44N4O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is 2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID42772190
Molecular FormulaC32H44N4O4
Molecular Weight548.73 g/mol
Exact Mass548.34
IUPAC Name2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CC(C)C)C(=O)NC2CCCCC2)cc1OC
InChIInChI=1S/C32H44N4O4/c1-23(2)20-36(32(38)34-26-10-6-5-7-11-26)22-31(37)35(21-24-14-15-29(39-3)30(18-24)40-4)17-16-25-19-33-28-13-9-8-12-27(25)28/h8-9,12-15,18-19,23,26,33H,5-7,10-11,16-17,20-22H2,1-4H3,(H,34,38)
InChIKeyYMZNKXVJQUDDSW-UHFFFAOYSA-N
XLogP5.76
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4141578
3-cyclohexyl-1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]urea
CID 42657203
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
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide
CID 42772006
2-[(2,3-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4524619
2-[(4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 3288351
2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4524621
N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]acetamide
CID 4522961
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 4167691
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
CID 24717172
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 42772287

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 42772190) is 2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CC(C)C)C(=O)NC2CCCCC2)cc1OC.
What is the InChIKey of 2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is YMZNKXVJQUDDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O4/c1-23(2)20-36(32(38)34-26-10-6-5-7-11-26)22-31(37)35(21-24-14-15-29(39-3)30(18-24)40-4)17-16-25-19-33-28-13-9-8-12-27(25)28/h8-9,12-15,18-19,23,26,33H,5-7,10-11,16-17,20-22H2,1-4H3,(H,34,38).
What are the key properties of 2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 548.73 g/mol, XLogP of 5.76, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 42772190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).