1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide

C18H16F3N3O3 — CID 161133236

IUPAC1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide
SMILESNC(=O)C(F)(F)F.Nc1ccc(Cn2c(C(=O)O)cc3ccccc32)cc1
InChIInChI=1S/C16H14N2O2.C2H2F3NO/c17-13-7-5-11(6-8-13)10-18-14-4-2-1-3-12(14)9-15(18)16(19)20;3-2(4,5)1(6)7/h1-9H,10,17H2,(H,19,20);(H2,6,7)
InChIKeyUMLWVLKRXJFYCB-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.00
Rot. Bonds3

About 1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide

1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide (PubChem CID 161133236) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide
PubChem CID161133236
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide
SMILESNC(=O)C(F)(F)F.Nc1ccc(Cn2c(C(=O)O)cc3ccccc32)cc1
InChIInChI=1S/C16H14N2O2.C2H2F3NO/c17-13-7-5-11(6-8-13)10-18-14-4-2-1-3-12(14)9-15(18)16(19)20;3-2(4,5)1(6)7/h1-9H,10,17H2,(H,19,20);(H2,6,7)
InChIKeyUMLWVLKRXJFYCB-UHFFFAOYSA-N
XLogP3.00
TPSA111.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid
CID 22310877
1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid
CID 67665431
1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid
CID 23582813
1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride
CID 110193090
N-[(E)-1-(4-aminophenyl)ethylideneamino]-1-benzylindole-2-carboxamide
CID 27876412
(1-benzylindol-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 71893736
1-[(5-methyl-3-pyridinyl)methyl]indole-2-carboxylic acid
CID 102881657
1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 70171550
1-(3-fluoropropyl)indole-2-carboxylic acid
CID 81113982
1-(3-chloropropyl)indole-2-carboxylic acid
CID 23510279
1-(2-chloroprop-2-enyl)indole-2-carboxylic acid
CID 28600062
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide?
The IUPAC name of 1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide (CID 161133236) is 1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide?
The canonical SMILES for 1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide is NC(=O)C(F)(F)F.Nc1ccc(Cn2c(C(=O)O)cc3ccccc32)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide?
The InChIKey is UMLWVLKRXJFYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2.C2H2F3NO/c17-13-7-5-11(6-8-13)10-18-14-4-2-1-3-12(14)9-15(18)16(19)20;3-2(4,5)1(6)7/h1-9H,10,17H2,(H,19,20);(H2,6,7).
What are the key properties of 1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide?
1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide has a molecular weight of 379.34 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide is sourced from PubChem (CID 161133236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).