N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-2-[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide

C31H33F3N4O3 — CID 3437860

IUPACN-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-2-[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
SMILESCOc1ccccc1CN(CCc1c[nH]c2ccccc12)C(=O)CN(C(=O)Nc1ccccc1C(F)(F)F)C(C)C
InChIInChI=1S/C31H33F3N4O3/c1-21(2)38(30(40)36-27-14-8-6-12-25(27)31(32,33)34)20-29(39)37(19-23-10-4-9-15-28(23)41-3)17-16-22-18-35-26-13-7-5-11-24(22)26/h4-15,18,21,35H,16-17,19-20H2,1-3H3,(H,36,40)
InChIKeyZPCWZJHOEYMDIZ-UHFFFAOYSA-N
MW566.62 g/mol
LogP6.71
Rot. Bonds10

About N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-2-[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide

N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-2-[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (PubChem CID 3437860) has the molecular formula C31H33F3N4O3 and a molecular weight of 566.62 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-2-[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-2-[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
PubChem CID3437860
Molecular FormulaC31H33F3N4O3
Molecular Weight566.62 g/mol
Exact Mass566.25
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-2-[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
SMILESCOc1ccccc1CN(CCc1c[nH]c2ccccc12)C(=O)CN(C(=O)Nc1ccccc1C(F)(F)F)C(C)C
InChIInChI=1S/C31H33F3N4O3/c1-21(2)38(30(40)36-27-14-8-6-12-25(27)31(32,33)34)20-29(39)37(19-23-10-4-9-15-28(23)41-3)17-16-22-18-35-26-13-7-5-11-24(22)26/h4-15,18,21,35H,16-17,19-20H2,1-3H3,(H,36,40)
InChIKeyZPCWZJHOEYMDIZ-UHFFFAOYSA-N
XLogP6.71
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylthiophene-2-carboxamide
CID 4516575
N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
CID 3703241
2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 4157274
N-[2-[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 5196720
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide
CID 5055164
N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-2-[(2-phenylmethoxyacetyl)-propan-2-ylamino]acetamide
CID 5140398
2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 3422444
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 46122422
2-[ethylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 3513034
2-[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
CID 4277752
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 4123268
ethyl 2-[[[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]acetate
CID 4145201

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-2-[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-2-[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (CID 3437860) is N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-2-[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-2-[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-2-[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is COc1ccccc1CN(CCc1c[nH]c2ccccc12)C(=O)CN(C(=O)Nc1ccccc1C(F)(F)F)C(C)C.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-2-[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?
The InChIKey is ZPCWZJHOEYMDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O3/c1-21(2)38(30(40)36-27-14-8-6-12-25(27)31(32,33)34)20-29(39)37(19-23-10-4-9-15-28(23)41-3)17-16-22-18-35-26-13-7-5-11-24(22)26/h4-15,18,21,35H,16-17,19-20H2,1-3H3,(H,36,40).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-2-[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?
N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-2-[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide has a molecular weight of 566.62 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-2-[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is sourced from PubChem (CID 3437860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).