3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid

C26H26FN3O4 — CID 21190443

IUPAC3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4cc(=O)oc5cc(F)ccc45)CC3)c2c1
InChIInChI=1S/C26H26FN3O4/c27-19-5-6-20-23(15-25(31)34-24(20)14-19)30-11-9-29(10-12-30)8-2-1-3-18-16-28-22-7-4-17(26(32)33)13-21(18)22/h4-7,13-16,28H,1-3,8-12H2,(H,32,33)
InChIKeyFGMDPPMGPXZRIR-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-5-carboxylic acid

3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid (PubChem CID 21190443) 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-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
PubChem CID21190443
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-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4cc(=O)oc5cc(F)ccc45)CC3)c2c1
InChIInChI=1S/C26H26FN3O4/c27-19-5-6-20-23(15-25(31)34-24(20)14-19)30-11-9-29(10-12-30)8-2-1-3-18-16-28-22-7-4-17(26(32)33)13-21(18)22/h4-7,13-16,28H,1-3,8-12H2,(H,32,33)
InChIKeyFGMDPPMGPXZRIR-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'}

Analyze 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
CID 21190447
methyl 3-[4-[4-(7-fluoro-2-oxochromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
CID 21190460
3-(3-piperazin-1-ylpropyl)-1H-indole-5-carboxylic acid
CID 83947210
3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936443
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936429
methyl 3-[4-[4-(2-oxochromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
CID 15859292
7-hydroxy-6-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]chromen-2-one
CID 21190411
3-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide
CID 57302731
methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate
CID 19936446
6-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-1H-pyridin-2-one
CID 141385793
3-[4-(9-hydroxy-1,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydroindeno[2,1-c]pyridin-2-yl)butyl]-1H-indole-5-carboxylic acid
CID 57109142
3-(4-chlorobutyl)-5-fluoro-1H-indole;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole
CID 67856502

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid (CID 21190443) is 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4cc(=O)oc5cc(F)ccc45)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The InChIKey is FGMDPPMGPXZRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4/c27-19-5-6-20-23(15-25(31)34-24(20)14-19)30-11-9-29(10-12-30)8-2-1-3-18-16-28-22-7-4-17(26(32)33)13-21(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-5-carboxylic acid?
3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-5-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-5-carboxylic acid is sourced from PubChem (CID 21190443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).