3-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-phenyl-1H-indole

C26H26FN3 — CID 134467363

IUPAC3-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-phenyl-1H-indole
SMILESCN1CCN(C(c2cccc(F)c2)c2c(-c3ccccc3)[nH]c3ccccc23)CC1
InChIInChI=1S/C26H26FN3/c1-29-14-16-30(17-15-29)26(20-10-7-11-21(27)18-20)24-22-12-5-6-13-23(22)28-25(24)19-8-3-2-4-9-19/h2-13,18,26,28H,14-17H2,1H3
InChIKeyKLCYETAHXJYTIP-UHFFFAOYSA-N
MW399.51 g/mol
LogP5.31
Rot. Bonds4

About 3-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-phenyl-1H-indole

3-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-phenyl-1H-indole (PubChem CID 134467363) has the molecular formula C26H26FN3 and a molecular weight of 399.51 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-phenyl-1H-indole.

Molecular Properties

Compound Name3-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-phenyl-1H-indole
PubChem CID134467363
Molecular FormulaC26H26FN3
Molecular Weight399.51 g/mol
Exact Mass399.21
IUPAC Name3-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-phenyl-1H-indole
SMILESCN1CCN(C(c2cccc(F)c2)c2c(-c3ccccc3)[nH]c3ccccc23)CC1
InChIInChI=1S/C26H26FN3/c1-29-14-16-30(17-15-29)26(20-10-7-11-21(27)18-20)24-22-12-5-6-13-23(22)28-25(24)19-8-3-2-4-9-19/h2-13,18,26,28H,14-17H2,1H3
InChIKeyKLCYETAHXJYTIP-UHFFFAOYSA-N
XLogP5.31
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.51
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-phenyl-1H-indole?
The IUPAC name of 3-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-phenyl-1H-indole (CID 134467363) is 3-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-phenyl-1H-indole.
What is the SMILES notation for 3-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-phenyl-1H-indole?
The canonical SMILES for 3-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-phenyl-1H-indole is CN1CCN(C(c2cccc(F)c2)c2c(-c3ccccc3)[nH]c3ccccc23)CC1.
What is the InChIKey of 3-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-phenyl-1H-indole?
The InChIKey is KLCYETAHXJYTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3/c1-29-14-16-30(17-15-29)26(20-10-7-11-21(27)18-20)24-22-12-5-6-13-23(22)28-25(24)19-8-3-2-4-9-19/h2-13,18,26,28H,14-17H2,1H3.
What are the key properties of 3-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-phenyl-1H-indole?
3-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-phenyl-1H-indole has a molecular weight of 399.51 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-phenyl-1H-indole is sourced from PubChem (CID 134467363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).