2-(dimethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate

C28H27F3N4O5 — CID 122195143

IUPAC2-(dimethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCN(C)C)cc1NC(=O)Nc1cc(-c2ccc3[nH]ccc3c2)ccc1OC(F)(F)F
InChIInChI=1S/C28H27F3N4O5/c1-35(2)12-13-39-26(36)20-6-8-24(38-3)22(16-20)33-27(37)34-23-15-18(5-9-25(23)40-28(29,30)31)17-4-7-21-19(14-17)10-11-32-21/h4-11,14-16,32H,12-13H2,1-3H3,(H2,33,34,37)
InChIKeyXHKWYWDUUNYFJG-UHFFFAOYSA-N
MW556.54 g/mol
LogP6.10
Rot. Bonds9

About 2-(dimethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate

2-(dimethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate (PubChem CID 122195143) has the molecular formula C28H27F3N4O5 and a molecular weight of 556.54 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate
PubChem CID122195143
Molecular FormulaC28H27F3N4O5
Molecular Weight556.54 g/mol
Exact Mass556.19
IUPAC Name2-(dimethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCN(C)C)cc1NC(=O)Nc1cc(-c2ccc3[nH]ccc3c2)ccc1OC(F)(F)F
InChIInChI=1S/C28H27F3N4O5/c1-35(2)12-13-39-26(36)20-6-8-24(38-3)22(16-20)33-27(37)34-23-15-18(5-9-25(23)40-28(29,30)31)17-4-7-21-19(14-17)10-11-32-21/h4-11,14-16,32H,12-13H2,1-3H3,(H2,33,34,37)
InChIKeyXHKWYWDUUNYFJG-UHFFFAOYSA-N
XLogP6.10
TPSA104.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.54
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(dimethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate with MolForge

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Related Compounds

N-hydroxy-4-[[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]benzamide
CID 71451928
[2-(2-methoxyanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7888866
ethyl 1-(1H-indol-5-ylcarbonyl)-4-(4-methoxybenzyl)-4-piperidinecarboxylate
CID 16189957
2-(Dimethylamino)ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 122195140
2-(Dimethylamino)ethyl 4-methoxy-3-[[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
CID 122195142
2-(Dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
CID 122195144
2-(diethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate
CID 122195146
2-(Diethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
CID 122195147
2-[Di(propan-2-yl)amino]ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 122195149
2-[di(propan-2-yl)amino]ethyl 3-[[3-(1H-indol-5-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methoxybenzoate
CID 122195150
2-[di(propan-2-yl)amino]ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate
CID 122195151
(S)-2-Benzoylamino-3-(1H-indol-3-yl)-propionic acid 4-methoxy-benzyl ester
CID 10410322

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate?
The IUPAC name of 2-(dimethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate (CID 122195143) is 2-(dimethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate is COc1ccc(C(=O)OCCN(C)C)cc1NC(=O)Nc1cc(-c2ccc3[nH]ccc3c2)ccc1OC(F)(F)F.
What is the InChIKey of 2-(dimethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate?
The InChIKey is XHKWYWDUUNYFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O5/c1-35(2)12-13-39-26(36)20-6-8-24(38-3)22(16-20)33-27(37)34-23-15-18(5-9-25(23)40-28(29,30)31)17-4-7-21-19(14-17)10-11-32-21/h4-11,14-16,32H,12-13H2,1-3H3,(H2,33,34,37).
What are the key properties of 2-(dimethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate?
2-(dimethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate has a molecular weight of 556.54 g/mol, XLogP of 6.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate is sourced from PubChem (CID 122195143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).