3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-4-ylmethyl]-2-methyl-1H-indole

C25H25FN4 — CID 3991362

IUPAC3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-4-ylmethyl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccccc2c1C(c1ccncc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H25FN4/c1-18-24(22-4-2-3-5-23(22)28-18)25(19-10-12-27-13-11-19)30-16-14-29(15-17-30)21-8-6-20(26)7-9-21/h2-13,25,28H,14-17H2,1H3
InChIKeyDWLQQSQXUARJQP-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.92
Rot. Bonds4

About 3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-4-ylmethyl]-2-methyl-1H-indole

3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-4-ylmethyl]-2-methyl-1H-indole (PubChem CID 3991362) has the molecular formula C25H25FN4 and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-4-ylmethyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-4-ylmethyl]-2-methyl-1H-indole
PubChem CID3991362
Molecular FormulaC25H25FN4
Molecular Weight400.50 g/mol
Exact Mass400.21
IUPAC Name3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-4-ylmethyl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccccc2c1C(c1ccncc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H25FN4/c1-18-24(22-4-2-3-5-23(22)28-18)25(19-10-12-27-13-11-19)30-16-14-29(15-17-30)21-8-6-20(26)7-9-21/h2-13,25,28H,14-17H2,1H3
InChIKeyDWLQQSQXUARJQP-UHFFFAOYSA-N
XLogP4.92
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-4-ylmethyl]-2-methyl-1H-indole?
The IUPAC name of 3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-4-ylmethyl]-2-methyl-1H-indole (CID 3991362) is 3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-4-ylmethyl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-4-ylmethyl]-2-methyl-1H-indole?
The canonical SMILES for 3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-4-ylmethyl]-2-methyl-1H-indole is Cc1[nH]c2ccccc2c1C(c1ccncc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-4-ylmethyl]-2-methyl-1H-indole?
The InChIKey is DWLQQSQXUARJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4/c1-18-24(22-4-2-3-5-23(22)28-18)25(19-10-12-27-13-11-19)30-16-14-29(15-17-30)21-8-6-20(26)7-9-21/h2-13,25,28H,14-17H2,1H3.
What are the key properties of 3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-4-ylmethyl]-2-methyl-1H-indole?
3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-4-ylmethyl]-2-methyl-1H-indole has a molecular weight of 400.50 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-4-ylmethyl]-2-methyl-1H-indole is sourced from PubChem (CID 3991362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).