[1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]indol-5-yl] propanoate

C20H16F3N3O4 — CID 57227349

IUPAC[1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]indol-5-yl] propanoate
SMILESCCC(=O)Oc1ccc2c(c1)c(-c1ccc(C(N)=O)cc1C(F)(F)F)cn2C(N)=O
InChIInChI=1S/C20H16F3N3O4/c1-2-17(27)30-11-4-6-16-13(8-11)14(9-26(16)19(25)29)12-5-3-10(18(24)28)7-15(12)20(21,22)23/h3-9H,2H2,1H3,(H2,24,28)(H2,25,29)
InChIKeyKARMNMYGJGGHPY-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.67
Rot. Bonds4

About [1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]indol-5-yl] propanoate

[1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]indol-5-yl] propanoate (PubChem CID 57227349) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is [1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]indol-5-yl] propanoate.

Molecular Properties

Compound Name[1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]indol-5-yl] propanoate
PubChem CID57227349
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC Name[1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]indol-5-yl] propanoate
SMILESCCC(=O)Oc1ccc2c(c1)c(-c1ccc(C(N)=O)cc1C(F)(F)F)cn2C(N)=O
InChIInChI=1S/C20H16F3N3O4/c1-2-17(27)30-11-4-6-16-13(8-11)14(9-26(16)19(25)29)12-5-3-10(18(24)28)7-15(12)20(21,22)23/h3-9H,2H2,1H3,(H2,24,28)(H2,25,29)
InChIKeyKARMNMYGJGGHPY-UHFFFAOYSA-N
XLogP3.67
TPSA117.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 1548411
N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)biphenyl-4-carboxamide
CID 7354608
1-[(2-Dimethylaminoethyl)aminocarbonyl]-5,6-dimethyl-9-(5-carboxypentanoyloxy)-6H-pyrido[4,3-b]carbazole
CID 9827468
[3-(2-Dimethylamino-ethyl)-5-methoxy-indol-1-yl]-phenyl-methanone
CID 9905247
1-[(2-dimethylaminoethyl)aminocarbonyl]-5,6-dimethyl-9-acetoxy-6H-pyrido-[4,3-b]carbazole
CID 10502131
[1-[2-(Dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] nonanoate
CID 10529877
[1-[2-(Dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 2-phenylacetate
CID 10553254
8-[1-[2-(Dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-8-oxooctanoic acid
CID 10697550
1-[(2-Dimethylaminoethyl)aminocarbonyl]-5,6-dimethyl-9-tetradecanoyloxy-6H-pyrido-[4,3-b]carbazole
CID 10722079
7-[1-[2-(Dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-7-oxoheptanoic acid
CID 10744482
6-[1-[2-(Dimethylamino)ethylcarbamoyl]-5,6,11-trimethylpyrido[4,3-b]carbazol-9-yl]oxy-6-oxohexanoic acid
CID 11756363
1-{2-[4-(5-Methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-ethyl}-isochroman-6-carboxylic acid amide
CID 44461306

Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]indol-5-yl] propanoate?
The IUPAC name of [1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]indol-5-yl] propanoate (CID 57227349) is [1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]indol-5-yl] propanoate.
What is the SMILES notation for [1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]indol-5-yl] propanoate?
The canonical SMILES for [1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]indol-5-yl] propanoate is CCC(=O)Oc1ccc2c(c1)c(-c1ccc(C(N)=O)cc1C(F)(F)F)cn2C(N)=O.
What is the InChIKey of [1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]indol-5-yl] propanoate?
The InChIKey is KARMNMYGJGGHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c1-2-17(27)30-11-4-6-16-13(8-11)14(9-26(16)19(25)29)12-5-3-10(18(24)28)7-15(12)20(21,22)23/h3-9H,2H2,1H3,(H2,24,28)(H2,25,29).
What are the key properties of [1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]indol-5-yl] propanoate?
[1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]indol-5-yl] propanoate has a molecular weight of 419.36 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]indol-5-yl] propanoate is sourced from PubChem (CID 57227349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).