2-[[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-1H-indole

C25H31FN4 — CID 31048886

IUPAC2-[[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-1H-indole
SMILESCc1c(CN2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)[nH]c2ccccc12
InChIInChI=1S/C25H31FN4/c1-19-21-8-2-4-10-23(21)27-24(19)18-28-12-6-7-20(17-28)29-13-15-30(16-14-29)25-11-5-3-9-22(25)26/h2-5,8-11,20,27H,6-7,12-18H2,1H3/t20-/m0/s1
InChIKeyPRZSXUPHVPNYCK-FQEVSTJZSA-N
MW406.55 g/mol
LogP4.40
Rot. Bonds4

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

2-[[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-1H-indole (PubChem CID 31048886) has the molecular formula C25H31FN4 and a molecular weight of 406.55 g/mol. Its IUPAC name is 2-[[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-1H-indole.

Molecular Properties

Compound Name2-[[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-1H-indole
PubChem CID31048886
Molecular FormulaC25H31FN4
Molecular Weight406.55 g/mol
Exact Mass406.25
IUPAC Name2-[[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-1H-indole
SMILESCc1c(CN2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)[nH]c2ccccc12
InChIInChI=1S/C25H31FN4/c1-19-21-8-2-4-10-23(21)27-24(19)18-28-12-6-7-20(17-28)29-13-15-30(16-14-29)25-11-5-3-9-22(25)26/h2-5,8-11,20,27H,6-7,12-18H2,1H3/t20-/m0/s1
InChIKeyPRZSXUPHVPNYCK-FQEVSTJZSA-N
XLogP4.40
TPSA25.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.40
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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Related Compounds

2-[[(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-1H-indole
CID 29219340
[(3R)-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl]methanol
CID 95857188
4-[[(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2,6-dimethylphenol
CID 51636098
1-(2-fluorophenyl)-4-[(3S)-1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-yl]piperazine
CID 51635907
1-(2-fluorophenyl)-4-[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]piperazine
CID 92689876
2-[2-[[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine
CID 45206430
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(2-fluorophenyl)piperazine
CID 45199577
N-[2-[(3R)-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl]ethyl]methanesulfonamide
CID 95227221
1-cyclohexyl-4-(2-fluorophenyl)piperazine;propane
CID 143719363
2-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-3-methyl-1H-indole
CID 69433637
2-[2-[[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
CID 56718757
1-[1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
CID 45215133

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-1H-indole?
The IUPAC name of 2-[[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-1H-indole (CID 31048886) is 2-[[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-1H-indole.
What is the SMILES notation for 2-[[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-1H-indole?
The canonical SMILES for 2-[[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-1H-indole is Cc1c(CN2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)[nH]c2ccccc12.
What is the InChIKey of 2-[[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-1H-indole?
The InChIKey is PRZSXUPHVPNYCK-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31FN4/c1-19-21-8-2-4-10-23(21)27-24(19)18-28-12-6-7-20(17-28)29-13-15-30(16-14-29)25-11-5-3-9-22(25)26/h2-5,8-11,20,27H,6-7,12-18H2,1H3/t20-/m0/s1.
What are the key properties of 2-[[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-1H-indole?
2-[[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-1H-indole has a molecular weight of 406.55 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-3-methyl-1H-indole is sourced from PubChem (CID 31048886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).