ethyl 2-[[[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]acetate

C28H33F3N4O4 — CID 4145201

IUPACethyl 2-[[[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C28H33F3N4O4/c1-4-39-26(37)16-33-27(38)35(19(2)3)18-25(36)34(17-20-9-11-22(12-10-20)28(29,30)31)14-13-21-15-32-24-8-6-5-7-23(21)24/h5-12,15,19,32H,4,13-14,16-18H2,1-3H3,(H,33,38)
InChIKeyFQJWOOHFTFXMKC-UHFFFAOYSA-N
MW546.59 g/mol
LogP4.74
Rot. Bonds11

About ethyl 2-[[[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]acetate

ethyl 2-[[[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]acetate (PubChem CID 4145201) has the molecular formula C28H33F3N4O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is ethyl 2-[[[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]acetate
PubChem CID4145201
Molecular FormulaC28H33F3N4O4
Molecular Weight546.59 g/mol
Exact Mass546.25
IUPAC Nameethyl 2-[[[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C28H33F3N4O4/c1-4-39-26(37)16-33-27(38)35(19(2)3)18-25(36)34(17-20-9-11-22(12-10-20)28(29,30)31)14-13-21-15-32-24-8-6-5-7-23(21)24/h5-12,15,19,32H,4,13-14,16-18H2,1-3H3,(H,33,38)
InChIKeyFQJWOOHFTFXMKC-UHFFFAOYSA-N
XLogP4.74
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 4157274
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 4123268
2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 42772681
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 46122422
ethyl 2-[[[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-propylcarbamoyl]amino]acetate
CID 42772435
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide
CID 4142729
2-[butylcarbamoyl(propyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 4620293
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 42772532
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide
CID 4592549
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 4049523
N-butyl-2-(4-fluorophenyl)-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]acetamide
CID 5062934
2-[acetyl(propan-2-yl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42770579

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]acetate (CID 4145201) is ethyl 2-[[[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]acetate is CCOC(=O)CNC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(C)C.
What is the InChIKey of ethyl 2-[[[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]acetate?
The InChIKey is FQJWOOHFTFXMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O4/c1-4-39-26(37)16-33-27(38)35(19(2)3)18-25(36)34(17-20-9-11-22(12-10-20)28(29,30)31)14-13-21-15-32-24-8-6-5-7-23(21)24/h5-12,15,19,32H,4,13-14,16-18H2,1-3H3,(H,33,38).
What are the key properties of ethyl 2-[[[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]acetate?
ethyl 2-[[[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]acetate has a molecular weight of 546.59 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]acetate is sourced from PubChem (CID 4145201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).