3-[4-[4-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid

C26H28FN3O2 — CID 22364724

IUPAC3-[4-[4-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CCC(c4cc5cc(F)ccc5[nH]4)CC3)c2c1
InChIInChI=1S/C26H28FN3O2/c27-21-5-7-23-20(13-21)15-25(29-23)17-8-11-30(12-9-17)10-2-1-3-19-16-28-24-6-4-18(26(31)32)14-22(19)24/h4-7,13-17,28-29H,1-3,8-12H2,(H,31,32)
InChIKeyAMOQROKQQWQSPB-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.69
Rot. Bonds7

About 3-[4-[4-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid

3-[4-[4-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid (PubChem CID 22364724) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-[4-[4-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
PubChem CID22364724
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Name3-[4-[4-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CCC(c4cc5cc(F)ccc5[nH]4)CC3)c2c1
InChIInChI=1S/C26H28FN3O2/c27-21-5-7-23-20(13-21)15-25(29-23)17-8-11-30(12-9-17)10-2-1-3-19-16-28-24-6-4-18(26(31)32)14-22(19)24/h4-7,13-17,28-29H,1-3,8-12H2,(H,31,32)
InChIKeyAMOQROKQQWQSPB-UHFFFAOYSA-N
XLogP5.69
TPSA72.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid (CID 22364724) is 3-[4-[4-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]cc(CCCCN3CCC(c4cc5cc(F)ccc5[nH]4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The InChIKey is AMOQROKQQWQSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2/c27-21-5-7-23-20(13-21)15-25(29-23)17-8-11-30(12-9-17)10-2-1-3-19-16-28-24-6-4-18(26(31)32)14-22(19)24/h4-7,13-17,28-29H,1-3,8-12H2,(H,31,32).
What are the key properties of 3-[4-[4-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid?
3-[4-[4-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid has a molecular weight of 433.53 g/mol, XLogP of 5.69, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 22364724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).