3-[3-[4-fluoro-4-(2-phenylpropyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

C27H32FN5 — CID 10551328

IUPAC3-[3-[4-fluoro-4-(2-phenylpropyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESCC(CC1(F)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIInChI=1S/C27H32FN5/c1-21(22-6-3-2-4-7-22)17-27(28)11-14-32(15-12-27)13-5-8-23-18-29-26-10-9-24(16-25(23)26)33-19-30-31-20-33/h2-4,6-7,9-10,16,18-21,29H,5,8,11-15,17H2,1H3
InChIKeyQMDVYSZKHYCAPX-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.68
Rot. Bonds8

About 3-[3-[4-fluoro-4-(2-phenylpropyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

3-[3-[4-fluoro-4-(2-phenylpropyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 10551328) has the molecular formula C27H32FN5 and a molecular weight of 445.59 g/mol. Its IUPAC name is 3-[3-[4-fluoro-4-(2-phenylpropyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[3-[4-fluoro-4-(2-phenylpropyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID10551328
Molecular FormulaC27H32FN5
Molecular Weight445.59 g/mol
Exact Mass445.26
IUPAC Name3-[3-[4-fluoro-4-(2-phenylpropyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESCC(CC1(F)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIInChI=1S/C27H32FN5/c1-21(22-6-3-2-4-7-22)17-27(28)11-14-32(15-12-27)13-5-8-23-18-29-26-10-9-24(16-25(23)26)33-19-30-31-20-33/h2-4,6-7,9-10,16,18-21,29H,5,8,11-15,17H2,1H3
InChIKeyQMDVYSZKHYCAPX-UHFFFAOYSA-N
XLogP5.68
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-fluoro-4-(2-phenylpropyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[3-[4-fluoro-4-(2-phenylpropyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 10551328) is 3-[3-[4-fluoro-4-(2-phenylpropyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.
What is the SMILES notation for 3-[3-[4-fluoro-4-(2-phenylpropyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[3-[4-fluoro-4-(2-phenylpropyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is CC(CC1(F)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1.
What is the InChIKey of 3-[3-[4-fluoro-4-(2-phenylpropyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is QMDVYSZKHYCAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5/c1-21(22-6-3-2-4-7-22)17-27(28)11-14-32(15-12-27)13-5-8-23-18-29-26-10-9-24(16-25(23)26)33-19-30-31-20-33/h2-4,6-7,9-10,16,18-21,29H,5,8,11-15,17H2,1H3.
What are the key properties of 3-[3-[4-fluoro-4-(2-phenylpropyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[3-[4-fluoro-4-(2-phenylpropyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 445.59 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-fluoro-4-(2-phenylpropyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 10551328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).