5-fluoro-2-[3-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole

C26H33FN4 — CID 140939163

IUPAC5-fluoro-2-[3-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole
SMILESCC(C)N1CCN(C2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C26H33FN4/c1-19(2)29-12-14-31(15-13-29)23-8-10-30(11-9-23)24-5-3-4-20(17-24)26-18-21-16-22(27)6-7-25(21)28-26/h3-7,16-19,23,28H,8-15H2,1-2H3
InChIKeyJVADGHYZFRBZTA-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.97
Rot. Bonds4

About 5-fluoro-2-[3-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole

5-fluoro-2-[3-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole (PubChem CID 140939163) has the molecular formula C26H33FN4 and a molecular weight of 420.58 g/mol. Its IUPAC name is 5-fluoro-2-[3-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole.

Molecular Properties

Compound Name5-fluoro-2-[3-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole
PubChem CID140939163
Molecular FormulaC26H33FN4
Molecular Weight420.58 g/mol
Exact Mass420.27
IUPAC Name5-fluoro-2-[3-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole
SMILESCC(C)N1CCN(C2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C26H33FN4/c1-19(2)29-12-14-31(15-13-29)23-8-10-30(11-9-23)24-5-3-4-20(17-24)26-18-21-16-22(27)6-7-25(21)28-26/h3-7,16-19,23,28H,8-15H2,1-2H3
InChIKeyJVADGHYZFRBZTA-UHFFFAOYSA-N
XLogP4.97
TPSA25.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole?
The IUPAC name of 5-fluoro-2-[3-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole (CID 140939163) is 5-fluoro-2-[3-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole.
What is the SMILES notation for 5-fluoro-2-[3-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole?
The canonical SMILES for 5-fluoro-2-[3-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole is CC(C)N1CCN(C2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1.
What is the InChIKey of 5-fluoro-2-[3-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole?
The InChIKey is JVADGHYZFRBZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4/c1-19(2)29-12-14-31(15-13-29)23-8-10-30(11-9-23)24-5-3-4-20(17-24)26-18-21-16-22(27)6-7-25(21)28-26/h3-7,16-19,23,28H,8-15H2,1-2H3.
What are the key properties of 5-fluoro-2-[3-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole?
5-fluoro-2-[3-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole has a molecular weight of 420.58 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole is sourced from PubChem (CID 140939163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).