5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid

C20H15F3N2O3 — CID 174226668

IUPAC5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid
SMILESC=CC(=O)Nc1ccc2c(c1)c(C(=O)O)cn2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N2O3/c1-2-18(26)24-14-6-7-17-15(9-14)16(19(27)28)11-25(17)10-12-4-3-5-13(8-12)20(21,22)23/h2-9,11H,1,10H2,(H,24,26)(H,27,28)
InChIKeyQYOOHIYEOLMDGR-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.53
Rot. Bonds5

About 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid

5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid (PubChem CID 174226668) has the molecular formula C20H15F3N2O3 and a molecular weight of 388.35 g/mol. Its IUPAC name is 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid
PubChem CID174226668
Molecular FormulaC20H15F3N2O3
Molecular Weight388.35 g/mol
Exact Mass388.10
IUPAC Name5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid
SMILESC=CC(=O)Nc1ccc2c(c1)c(C(=O)O)cn2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N2O3/c1-2-18(26)24-14-6-7-17-15(9-14)16(19(27)28)11-25(17)10-12-4-3-5-13(8-12)20(21,22)23/h2-9,11H,1,10H2,(H,24,26)(H,27,28)
InChIKeyQYOOHIYEOLMDGR-UHFFFAOYSA-N
XLogP4.53
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide
CID 46786093
2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid
CID 115114703
1-benzyl-5-chloroindole-3-carboxylic acid
CID 10565097
N-(3-fluoro-2-methylphenyl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide
CID 17234190
N-[4-(hexan-3-ylamino)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]phenyl]prop-2-enamide
CID 162379013
2-hydroxy-5-[3-[3-(trifluoromethyl)phenyl]propanoylamino]benzoic acid
CID 4972507
2-(1-benzyl-5-hydroxyindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid
CID 54427132
2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide
CID 54467660
1-[(4-chlorophenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]indole-3-carboxamide
CID 166984640
N-[1-[(3-cyclopropylphenyl)methyl]indol-5-yl]prop-2-enamide
CID 156881420
N-[2-hydroxy-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 175411837
1-benzyl-6-fluoroindole-3-carboxylic acid
CID 23073198

Frequently Asked Questions

What is the IUPAC name of 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid?
The IUPAC name of 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid (CID 174226668) is 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid.
What is the SMILES notation for 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid?
The canonical SMILES for 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid is C=CC(=O)Nc1ccc2c(c1)c(C(=O)O)cn2Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid?
The InChIKey is QYOOHIYEOLMDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3/c1-2-18(26)24-14-6-7-17-15(9-14)16(19(27)28)11-25(17)10-12-4-3-5-13(8-12)20(21,22)23/h2-9,11H,1,10H2,(H,24,26)(H,27,28).
What are the key properties of 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid?
5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid has a molecular weight of 388.35 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid is sourced from PubChem (CID 174226668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).