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

C22H19FN2O2S — CID 53208421

IUPAC1-[(3-fluorophenyl)methyl]-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(CNCc2cccs2)c2ccccc2n1Cc1cccc(F)c1
InChIInChI=1S/C22H19FN2O2S/c23-16-6-3-5-15(11-16)14-25-20-9-2-1-8-18(20)19(21(25)22(26)27)13-24-12-17-7-4-10-28-17/h1-11,24H,12-14H2,(H,26,27)
InChIKeySAVBFKXVPZYHQY-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.88
Rot. Bonds7

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

1-[(3-fluorophenyl)methyl]-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid (PubChem CID 53208421) has the molecular formula C22H19FN2O2S and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid
PubChem CID53208421
Molecular FormulaC22H19FN2O2S
Molecular Weight394.47 g/mol
Exact Mass394.12
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(CNCc2cccs2)c2ccccc2n1Cc1cccc(F)c1
InChIInChI=1S/C22H19FN2O2S/c23-16-6-3-5-15(11-16)14-25-20-9-2-1-8-18(20)19(21(25)22(26)27)13-24-12-17-7-4-10-28-17/h1-11,24H,12-14H2,(H,26,27)
InChIKeySAVBFKXVPZYHQY-UHFFFAOYSA-N
XLogP4.88
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid (CID 53208421) is 1-[(3-fluorophenyl)methyl]-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid is O=C(O)c1c(CNCc2cccs2)c2ccccc2n1Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid?
The InChIKey is SAVBFKXVPZYHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2S/c23-16-6-3-5-15(11-16)14-25-20-9-2-1-8-18(20)19(21(25)22(26)27)13-24-12-17-7-4-10-28-17/h1-11,24H,12-14H2,(H,26,27).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid?
1-[(3-fluorophenyl)methyl]-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid has a molecular weight of 394.47 g/mol, XLogP of 4.88, 7 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-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53208421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).