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

C30H31F3N4O5 — CID 122195146

IUPAC2-(diethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate
SMILESCCN(CC)CCOC(=O)c1ccc(OC)c(NC(=O)Nc2cc(-c3ccc4[nH]ccc4c3)ccc2OC(F)(F)F)c1
InChIInChI=1S/C30H31F3N4O5/c1-4-37(5-2)14-15-41-28(38)22-8-10-26(40-3)24(18-22)35-29(39)36-25-17-20(7-11-27(25)42-30(31,32)33)19-6-9-23-21(16-19)12-13-34-23/h6-13,16-18,34H,4-5,14-15H2,1-3H3,(H2,35,36,39)
InChIKeyUXBZXPZHLCWZSV-UHFFFAOYSA-N
MW584.60 g/mol
LogP6.88
Rot. Bonds11

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

2-(diethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate (PubChem CID 122195146) has the molecular formula C30H31F3N4O5 and a molecular weight of 584.60 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate
PubChem CID122195146
Molecular FormulaC30H31F3N4O5
Molecular Weight584.60 g/mol
Exact Mass584.22
IUPAC Name2-(diethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate
SMILESCCN(CC)CCOC(=O)c1ccc(OC)c(NC(=O)Nc2cc(-c3ccc4[nH]ccc4c3)ccc2OC(F)(F)F)c1
InChIInChI=1S/C30H31F3N4O5/c1-4-37(5-2)14-15-41-28(38)22-8-10-26(40-3)24(18-22)35-29(39)36-25-17-20(7-11-27(25)42-30(31,32)33)19-6-9-23-21(16-19)12-13-34-23/h6-13,16-18,34H,4-5,14-15H2,1-3H3,(H2,35,36,39)
InChIKeyUXBZXPZHLCWZSV-UHFFFAOYSA-N
XLogP6.88
TPSA104.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(diethylamino)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 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate
CID 122195143
2-(Dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
CID 122195144
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-(diethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate?
The IUPAC name of 2-(diethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate (CID 122195146) is 2-(diethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate?
The canonical SMILES for 2-(diethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate is CCN(CC)CCOC(=O)c1ccc(OC)c(NC(=O)Nc2cc(-c3ccc4[nH]ccc4c3)ccc2OC(F)(F)F)c1.
What is the InChIKey of 2-(diethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate?
The InChIKey is UXBZXPZHLCWZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O5/c1-4-37(5-2)14-15-41-28(38)22-8-10-26(40-3)24(18-22)35-29(39)36-25-17-20(7-11-27(25)42-30(31,32)33)19-6-9-23-21(16-19)12-13-34-23/h6-13,16-18,34H,4-5,14-15H2,1-3H3,(H2,35,36,39).
What are the key properties of 2-(diethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate?
2-(diethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate has a molecular weight of 584.60 g/mol, XLogP of 6.88, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate is sourced from PubChem (CID 122195146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).