ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate

C24H21F3N2O4 — CID 147547040

IUPACethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C(=O)OCC)c3ccccc32)cc1C(F)(F)F
InChIInChI=1S/C24H21F3N2O4/c1-4-33-22(31)17-13-29(20-8-6-5-7-16(17)20)14-23(2,32)21(30)12-15-9-10-19(28-3)18(11-15)24(25,26)27/h5-11,13,32H,4,12,14H2,1-2H3/t23-/m0/s1
InChIKeyFQANBFZPZBCEEZ-QHCPKHFHSA-N
MW458.44 g/mol
LogP4.95
Rot. Bonds7

About ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate

ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate (PubChem CID 147547040) has the molecular formula C24H21F3N2O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate
PubChem CID147547040
Molecular FormulaC24H21F3N2O4
Molecular Weight458.44 g/mol
Exact Mass458.15
IUPAC Nameethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C(=O)OCC)c3ccccc32)cc1C(F)(F)F
InChIInChI=1S/C24H21F3N2O4/c1-4-33-22(31)17-13-29(20-8-6-5-7-16(17)20)14-23(2,32)21(30)12-15-9-10-19(28-3)18(11-15)24(25,26)27/h5-11,13,32H,4,12,14H2,1-2H3/t23-/m0/s1
InChIKeyFQANBFZPZBCEEZ-QHCPKHFHSA-N
XLogP4.95
TPSA72.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate with MolForge

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Related Compounds

Tiplasinin
CID 6450819
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
methyl 1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole-5-carboxylate
CID 11516830
1H-indole-3-carboxylic acid 1-(3-carboxy-propyl)-piperidin-4-ylmethyl ester
CID 53318069
Methyl 1-(3-methylbenzoyl)-1H-indole-3-carboxylate
CID 3146123
[2-(Cyclohexylamino)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 16278562
(1-Oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-methylindole-3-carboxylate
CID 16302467
(2-Anilino-2-oxoethyl) 1-methylindole-3-carboxylate
CID 16307836
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 16338995
2-((4-(1-(2-ethoxyethyl)-1H-indol-3-yl)piperidin-1-yl)methyl)benzoic acid
CID 11211919
1-[3-(4-Octylphenoxy)-2-oxopropyl]-3-(2,2,2-trifluoracetyl)indole-5-carboxylic acid
CID 49851583

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate?
The IUPAC name of ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate (CID 147547040) is ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C(=O)OCC)c3ccccc32)cc1C(F)(F)F.
What is the InChIKey of ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate?
The InChIKey is FQANBFZPZBCEEZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21F3N2O4/c1-4-33-22(31)17-13-29(20-8-6-5-7-16(17)20)14-23(2,32)21(30)12-15-9-10-19(28-3)18(11-15)24(25,26)27/h5-11,13,32H,4,12,14H2,1-2H3/t23-/m0/s1.
What are the key properties of ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate?
ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate has a molecular weight of 458.44 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate is sourced from PubChem (CID 147547040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).