3-[(2R)-2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

C25H29FN6 — CID 67594021

IUPAC3-[(2R)-2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESF[C@H](Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H29FN6/c26-22(17-31-12-10-30(11-13-31)9-8-20-4-2-1-3-5-20)14-21-16-27-25-7-6-23(15-24(21)25)32-18-28-29-19-32/h1-7,15-16,18-19,22,27H,8-14,17H2/t22-/m1/s1
InChIKeyNYHNMZWAURXHEQ-JOCHJYFZSA-N
MW432.55 g/mol
LogP3.49
Rot. Bonds8

About 3-[(2R)-2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

3-[(2R)-2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 67594021) has the molecular formula C25H29FN6 and a molecular weight of 432.55 g/mol. Its IUPAC name is 3-[(2R)-2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[(2R)-2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID67594021
Molecular FormulaC25H29FN6
Molecular Weight432.55 g/mol
Exact Mass432.24
IUPAC Name3-[(2R)-2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESF[C@H](Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H29FN6/c26-22(17-31-12-10-30(11-13-31)9-8-20-4-2-1-3-5-20)14-21-16-27-25-7-6-23(15-24(21)25)32-18-28-29-19-32/h1-7,15-16,18-19,22,27H,8-14,17H2/t22-/m1/s1
InChIKeyNYHNMZWAURXHEQ-JOCHJYFZSA-N
XLogP3.49
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[(2R)-2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 67594021) is 3-[(2R)-2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.
What is the SMILES notation for 3-[(2R)-2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[(2R)-2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is F[C@H](Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 3-[(2R)-2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is NYHNMZWAURXHEQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29FN6/c26-22(17-31-12-10-30(11-13-31)9-8-20-4-2-1-3-5-20)14-21-16-27-25-7-6-23(15-24(21)25)32-18-28-29-19-32/h1-7,15-16,18-19,22,27H,8-14,17H2/t22-/m1/s1.
What are the key properties of 3-[(2R)-2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[(2R)-2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 432.55 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 67594021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).