[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate

C20H17F3N2O5 — CID 46531998

IUPAC[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
SMILESCOc1cc(OC)c2[nH]c(C(=O)OC(C)C(=O)Nc3ccc(F)c(F)c3F)cc2c1
InChIInChI=1S/C20H17F3N2O5/c1-9(19(26)25-13-5-4-12(21)16(22)17(13)23)30-20(27)14-7-10-6-11(28-2)8-15(29-3)18(10)24-14/h4-9,24H,1-3H3,(H,25,26)
InChIKeyBFBXAGUFQDKMFP-UHFFFAOYSA-N
MW422.36 g/mol
LogP3.79
Rot. Bonds6

About [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate

[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate (PubChem CID 46531998) has the molecular formula C20H17F3N2O5 and a molecular weight of 422.36 g/mol. Its IUPAC name is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
PubChem CID46531998
Molecular FormulaC20H17F3N2O5
Molecular Weight422.36 g/mol
Exact Mass422.11
IUPAC Name[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
SMILESCOc1cc(OC)c2[nH]c(C(=O)OC(C)C(=O)Nc3ccc(F)c(F)c3F)cc2c1
InChIInChI=1S/C20H17F3N2O5/c1-9(19(26)25-13-5-4-12(21)16(22)17(13)23)30-20(27)14-7-10-6-11(28-2)8-15(29-3)18(10)24-14/h4-9,24H,1-3H3,(H,25,26)
InChIKeyBFBXAGUFQDKMFP-UHFFFAOYSA-N
XLogP3.79
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
CID 30757345
[1-[3-chloro-4-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
CID 42942024
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
CID 47020850
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate
CID 7394955
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887840
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7523134
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methoxyphenoxy)propanoate
CID 46519596
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3,4-trimethoxybenzoate
CID 7758496
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate
CID 7296578
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385826
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717161

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate?
The IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate (CID 46531998) is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate?
The canonical SMILES for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate is COc1cc(OC)c2[nH]c(C(=O)OC(C)C(=O)Nc3ccc(F)c(F)c3F)cc2c1.
What is the InChIKey of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate?
The InChIKey is BFBXAGUFQDKMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O5/c1-9(19(26)25-13-5-4-12(21)16(22)17(13)23)30-20(27)14-7-10-6-11(28-2)8-15(29-3)18(10)24-14/h4-9,24H,1-3H3,(H,25,26).
What are the key properties of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate?
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate has a molecular weight of 422.36 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 46531998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).