[1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-4-methylindol-5-yl] acetate

C20H16F3N3O4 — CID 57033473

IUPAC[1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-4-methylindol-5-yl] acetate
SMILESCC(=O)Oc1ccc2c(c(-c3ccc(C(N)=O)cc3C(F)(F)F)cn2C(N)=O)c1C
InChIInChI=1S/C20H16F3N3O4/c1-9-16(30-10(2)27)6-5-15-17(9)13(8-26(15)19(25)29)12-4-3-11(18(24)28)7-14(12)20(21,22)23/h3-8H,1-2H3,(H2,24,28)(H2,25,29)
InChIKeyNRMOSFOKOVICGH-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.59
Rot. Bonds3

About [1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-4-methylindol-5-yl] acetate

[1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-4-methylindol-5-yl] acetate (PubChem CID 57033473) 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]-4-methylindol-5-yl] acetate.

Molecular Properties

Compound Name[1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-4-methylindol-5-yl] acetate
PubChem CID57033473
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC Name[1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-4-methylindol-5-yl] acetate
SMILESCC(=O)Oc1ccc2c(c(-c3ccc(C(N)=O)cc3C(F)(F)F)cn2C(N)=O)c1C
InChIInChI=1S/C20H16F3N3O4/c1-9-16(30-10(2)27)6-5-15-17(9)13(8-26(15)19(25)29)12-4-3-11(18(24)28)7-14(12)20(21,22)23/h3-8H,1-2H3,(H2,24,28)(H2,25,29)
InChIKeyNRMOSFOKOVICGH-UHFFFAOYSA-N
XLogP3.59
TPSA117.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.59
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

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3-{[9-fluoro-3-oxo-5-(1H-pyrrol-2-yl)-2-azatricyclo[6.3.1.0;{4,12}]dodeca-1(11),4,6,8(12),9-pentaen-7-yl]oxy}propyl acetate
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[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
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Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-4-methylindol-5-yl] acetate?
The IUPAC name of [1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-4-methylindol-5-yl] acetate (CID 57033473) is [1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-4-methylindol-5-yl] acetate.
What is the SMILES notation for [1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-4-methylindol-5-yl] acetate?
The canonical SMILES for [1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-4-methylindol-5-yl] acetate is CC(=O)Oc1ccc2c(c(-c3ccc(C(N)=O)cc3C(F)(F)F)cn2C(N)=O)c1C.
What is the InChIKey of [1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-4-methylindol-5-yl] acetate?
The InChIKey is NRMOSFOKOVICGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c1-9-16(30-10(2)27)6-5-15-17(9)13(8-26(15)19(25)29)12-4-3-11(18(24)28)7-14(12)20(21,22)23/h3-8H,1-2H3,(H2,24,28)(H2,25,29).
What are the key properties of [1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-4-methylindol-5-yl] acetate?
[1-carbamoyl-3-[4-carbamoyl-2-(trifluoromethyl)phenyl]-4-methylindol-5-yl] acetate has a molecular weight of 419.36 g/mol, XLogP of 3.59, 3 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]-4-methylindol-5-yl] acetate is sourced from PubChem (CID 57033473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).