1-[(3-fluorophenyl)methyl]-3-[(2-thiophen-2-ylethylamino)methyl]indole-2-carboxylic acid

C23H21FN2O2S — CID 53208428

IUPAC1-[(3-fluorophenyl)methyl]-3-[(2-thiophen-2-ylethylamino)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(CNCCc2cccs2)c2ccccc2n1Cc1cccc(F)c1
InChIInChI=1S/C23H21FN2O2S/c24-17-6-3-5-16(13-17)15-26-21-9-2-1-8-19(21)20(22(26)23(27)28)14-25-11-10-18-7-4-12-29-18/h1-9,12-13,25H,10-11,14-15H2,(H,27,28)
InChIKeyIGVWKEZAIPMRGB-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.92
Rot. Bonds8

About 1-[(3-fluorophenyl)methyl]-3-[(2-thiophen-2-ylethylamino)methyl]indole-2-carboxylic acid

1-[(3-fluorophenyl)methyl]-3-[(2-thiophen-2-ylethylamino)methyl]indole-2-carboxylic acid (PubChem CID 53208428) has the molecular formula C23H21FN2O2S and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[(2-thiophen-2-ylethylamino)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[(2-thiophen-2-ylethylamino)methyl]indole-2-carboxylic acid
PubChem CID53208428
Molecular FormulaC23H21FN2O2S
Molecular Weight408.50 g/mol
Exact Mass408.13
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[(2-thiophen-2-ylethylamino)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(CNCCc2cccs2)c2ccccc2n1Cc1cccc(F)c1
InChIInChI=1S/C23H21FN2O2S/c24-17-6-3-5-16(13-17)15-26-21-9-2-1-8-19(21)20(22(26)23(27)28)14-25-11-10-18-7-4-12-29-18/h1-9,12-13,25H,10-11,14-15H2,(H,27,28)
InChIKeyIGVWKEZAIPMRGB-UHFFFAOYSA-N
XLogP4.92
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[(2-thiophen-2-ylethylamino)methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[(2-thiophen-2-ylethylamino)methyl]indole-2-carboxylic acid (CID 53208428) is 1-[(3-fluorophenyl)methyl]-3-[(2-thiophen-2-ylethylamino)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[(2-thiophen-2-ylethylamino)methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[(2-thiophen-2-ylethylamino)methyl]indole-2-carboxylic acid is O=C(O)c1c(CNCCc2cccs2)c2ccccc2n1Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[(2-thiophen-2-ylethylamino)methyl]indole-2-carboxylic acid?
The InChIKey is IGVWKEZAIPMRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2S/c24-17-6-3-5-16(13-17)15-26-21-9-2-1-8-19(21)20(22(26)23(27)28)14-25-11-10-18-7-4-12-29-18/h1-9,12-13,25H,10-11,14-15H2,(H,27,28).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[(2-thiophen-2-ylethylamino)methyl]indole-2-carboxylic acid?
1-[(3-fluorophenyl)methyl]-3-[(2-thiophen-2-ylethylamino)methyl]indole-2-carboxylic acid has a molecular weight of 408.50 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[(2-thiophen-2-ylethylamino)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53208428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).