3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylic acid

C26H26FN3O4 — CID 21190444

IUPAC3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(CCCCN3CCN(c4cc(=O)oc5cc(F)ccc45)CC3)c[nH]c2c1
InChIInChI=1S/C26H26FN3O4/c27-19-5-7-21-23(15-25(31)34-24(21)14-19)30-11-9-29(10-12-30)8-2-1-3-18-16-28-22-13-17(26(32)33)4-6-20(18)22/h4-7,13-16,28H,1-3,8-12H2,(H,32,33)
InChIKeyLZLOGGJMASOUEG-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.26
Rot. Bonds7

About 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylic acid

3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylic acid (PubChem CID 21190444) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylic acid
PubChem CID21190444
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Name3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(CCCCN3CCN(c4cc(=O)oc5cc(F)ccc45)CC3)c[nH]c2c1
InChIInChI=1S/C26H26FN3O4/c27-19-5-7-21-23(15-25(31)34-24(21)14-19)30-11-9-29(10-12-30)8-2-1-3-18-16-28-22-13-17(26(32)33)4-6-20(18)22/h4-7,13-16,28H,1-3,8-12H2,(H,32,33)
InChIKeyLZLOGGJMASOUEG-UHFFFAOYSA-N
XLogP4.26
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylic acid?
The IUPAC name of 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylic acid (CID 21190444) is 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylic acid is O=C(O)c1ccc2c(CCCCN3CCN(c4cc(=O)oc5cc(F)ccc45)CC3)c[nH]c2c1.
What is the InChIKey of 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylic acid?
The InChIKey is LZLOGGJMASOUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4/c27-19-5-7-21-23(15-25(31)34-24(21)14-19)30-11-9-29(10-12-30)8-2-1-3-18-16-28-22-13-17(26(32)33)4-6-20(18)22/h4-7,13-16,28H,1-3,8-12H2,(H,32,33).
What are the key properties of 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylic acid?
3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylic acid has a molecular weight of 463.51 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 21190444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).