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

C32H36F2N4O4 — CID 4524621

IUPAC2-[(2,4-difluorophenyl)carbamoyl-(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)Nc2ccc(F)cc2F)cc1OC
InChIInChI=1S/C32H36F2N4O4/c1-21(2)18-38(32(40)36-28-11-10-24(33)16-26(28)34)20-31(39)37(19-22-9-12-29(41-3)30(15-22)42-4)14-13-23-17-35-27-8-6-5-7-25(23)27/h5-12,15-17,21,35H,13-14,18-20H2,1-4H3,(H,36,40)
InChIKeyYVFYEXCTCIMHCU-UHFFFAOYSA-N
MW578.66 g/mol
LogP6.22
Rot. Bonds12

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

2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 4524621) has the molecular formula C32H36F2N4O4 and a molecular weight of 578.66 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID4524621
Molecular FormulaC32H36F2N4O4
Molecular Weight578.66 g/mol
Exact Mass578.27
IUPAC Name2-[(2,4-difluorophenyl)carbamoyl-(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)Nc2ccc(F)cc2F)cc1OC
InChIInChI=1S/C32H36F2N4O4/c1-21(2)18-38(32(40)36-28-11-10-24(33)16-26(28)34)20-31(39)37(19-22-9-12-29(41-3)30(15-22)42-4)14-13-23-17-35-27-8-6-5-7-25(23)27/h5-12,15-17,21,35H,13-14,18-20H2,1-4H3,(H,36,40)
InChIKeyYVFYEXCTCIMHCU-UHFFFAOYSA-N
XLogP6.22
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dimethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 3484550
2-[(2,3-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4524619
N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4208633
2-[(4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 3288351
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide
CID 42772006
N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]acetamide
CID 4522961
2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 42770613
2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42772190
N-benzyl-2-[(2,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4059288
2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 4252895
2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3343581
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 4167691

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 4524621) is 2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[(2,4-difluorophenyl)carbamoyl-(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)Nc2ccc(F)cc2F)cc1OC.
What is the InChIKey of 2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is YVFYEXCTCIMHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N4O4/c1-21(2)18-38(32(40)36-28-11-10-24(33)16-26(28)34)20-31(39)37(19-22-9-12-29(41-3)30(15-22)42-4)14-13-23-17-35-27-8-6-5-7-25(23)27/h5-12,15-17,21,35H,13-14,18-20H2,1-4H3,(H,36,40).
What are the key properties of 2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 578.66 g/mol, XLogP of 6.22, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 4524621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).