(4-fluorophenyl) 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate

C20H20FN3O2 — CID 21187549

IUPAC(4-fluorophenyl) 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate
SMILESCN1CCN(c2cccc3[nH]c(C(=O)Oc4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C20H20FN3O2/c1-23-9-11-24(12-10-23)19-4-2-3-17-16(19)13-18(22-17)20(25)26-15-7-5-14(21)6-8-15/h2-8,13,22H,9-12H2,1H3
InChIKeyIAZBNIIDBAWORL-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.28
Rot. Bonds3

About (4-fluorophenyl) 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate

(4-fluorophenyl) 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate (PubChem CID 21187549) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is (4-fluorophenyl) 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate
PubChem CID21187549
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name(4-fluorophenyl) 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate
SMILESCN1CCN(c2cccc3[nH]c(C(=O)Oc4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C20H20FN3O2/c1-23-9-11-24(12-10-23)19-4-2-3-17-16(19)13-18(22-17)20(25)26-15-7-5-14(21)6-8-15/h2-8,13,22H,9-12H2,1H3
InChIKeyIAZBNIIDBAWORL-UHFFFAOYSA-N
XLogP3.28
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate?
The IUPAC name of (4-fluorophenyl) 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate (CID 21187549) is (4-fluorophenyl) 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate?
The canonical SMILES for (4-fluorophenyl) 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate is CN1CCN(c2cccc3[nH]c(C(=O)Oc4ccc(F)cc4)cc23)CC1.
What is the InChIKey of (4-fluorophenyl) 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate?
The InChIKey is IAZBNIIDBAWORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-23-9-11-24(12-10-23)19-4-2-3-17-16(19)13-18(22-17)20(25)26-15-7-5-14(21)6-8-15/h2-8,13,22H,9-12H2,1H3.
What are the key properties of (4-fluorophenyl) 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate?
(4-fluorophenyl) 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate has a molecular weight of 353.40 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylate is sourced from PubChem (CID 21187549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).