3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3a,7a-dihydro-3H-indole

C19H22FN3 — CID 123198351

IUPAC3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3a,7a-dihydro-3H-indole
SMILESFc1ccc(N2CCN(CC3C=NC4C=CC=CC34)CC2)cc1
InChIInChI=1S/C19H22FN3/c20-16-5-7-17(8-6-16)23-11-9-22(10-12-23)14-15-13-21-19-4-2-1-3-18(15)19/h1-8,13,15,18-19H,9-12,14H2
InChIKeyBYKLLYLYOKOTDD-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.76
Rot. Bonds3

About 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3a,7a-dihydro-3H-indole

3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3a,7a-dihydro-3H-indole (PubChem CID 123198351) has the molecular formula C19H22FN3 and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3a,7a-dihydro-3H-indole.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3a,7a-dihydro-3H-indole
PubChem CID123198351
Molecular FormulaC19H22FN3
Molecular Weight311.40 g/mol
Exact Mass311.18
IUPAC Name3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3a,7a-dihydro-3H-indole
SMILESFc1ccc(N2CCN(CC3C=NC4C=CC=CC34)CC2)cc1
InChIInChI=1S/C19H22FN3/c20-16-5-7-17(8-6-16)23-11-9-22(10-12-23)14-15-13-21-19-4-2-1-3-18(15)19/h1-8,13,15,18-19H,9-12,14H2
InChIKeyBYKLLYLYOKOTDD-UHFFFAOYSA-N
XLogP2.76
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol
CID 62610058
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-ol
CID 28957837
1-(4-fluorophenyl)-4-[[(4R)-4-methylpyrrolidin-3-yl]methyl]-1,4-diazepane
CID 142524325
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]azepane
CID 64569761
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]oxolan-3-amine
CID 66236106
1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
1-(4-fluorophenyl)piperidin-4-amine;hydrochloride
CID 53442031
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)
CID 154924391
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-inden-5-amine
CID 23504798
1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane
CID 171388409
1-[(3,5-dimethylphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 174368347
1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 782911

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3a,7a-dihydro-3H-indole?
The IUPAC name of 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3a,7a-dihydro-3H-indole (CID 123198351) is 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3a,7a-dihydro-3H-indole.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3a,7a-dihydro-3H-indole?
The canonical SMILES for 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3a,7a-dihydro-3H-indole is Fc1ccc(N2CCN(CC3C=NC4C=CC=CC34)CC2)cc1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3a,7a-dihydro-3H-indole?
The InChIKey is BYKLLYLYOKOTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3/c20-16-5-7-17(8-6-16)23-11-9-22(10-12-23)14-15-13-21-19-4-2-1-3-18(15)19/h1-8,13,15,18-19H,9-12,14H2.
What are the key properties of 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3a,7a-dihydro-3H-indole?
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3a,7a-dihydro-3H-indole has a molecular weight of 311.40 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3a,7a-dihydro-3H-indole is sourced from PubChem (CID 123198351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).