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

C18H13F3N2O3 — CID 7493005

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1H-indole-3-carboxylate
SMILESC[C@H](OC(=O)c1c[nH]c2ccccc12)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H13F3N2O3/c1-9(17(24)23-14-7-6-12(19)15(20)16(14)21)26-18(25)11-8-22-13-5-3-2-4-10(11)13/h2-9,22H,1H3,(H,23,24)/t9-/m0/s1
InChIKeyDRXFWAHCBWWMAW-VIFPVBQESA-N
MW362.31 g/mol
LogP3.77
Rot. Bonds4

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

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1H-indole-3-carboxylate (PubChem CID 7493005) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1H-indole-3-carboxylate
PubChem CID7493005
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1H-indole-3-carboxylate
SMILESC[C@H](OC(=O)c1c[nH]c2ccccc12)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H13F3N2O3/c1-9(17(24)23-14-7-6-12(19)15(20)16(14)21)26-18(25)11-8-22-13-5-3-2-4-10(11)13/h2-9,22H,1H3,(H,23,24)/t9-/m0/s1
InChIKeyDRXFWAHCBWWMAW-VIFPVBQESA-N
XLogP3.77
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 8606733
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 1H-indole-3-carboxylate
CID 46629744
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7492929
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1H-indole-3-carboxylate
CID 7492966
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxybenzoate
CID 7484915
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9382412
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7493013
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7889002
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7493007
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(difluoromethoxy)benzoate
CID 7609608
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 1H-indole-3-carboxylate
CID 8606015
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9382415

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1H-indole-3-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1H-indole-3-carboxylate (CID 7493005) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1H-indole-3-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1H-indole-3-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1H-indole-3-carboxylate is C[C@H](OC(=O)c1c[nH]c2ccccc12)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1H-indole-3-carboxylate?
The InChIKey is DRXFWAHCBWWMAW-VIFPVBQESA-N. The full InChI is InChI=1S/C18H13F3N2O3/c1-9(17(24)23-14-7-6-12(19)15(20)16(14)21)26-18(25)11-8-22-13-5-3-2-4-10(11)13/h2-9,22H,1H3,(H,23,24)/t9-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1H-indole-3-carboxylate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1H-indole-3-carboxylate has a molecular weight of 362.31 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1H-indole-3-carboxylate is sourced from PubChem (CID 7493005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).