(2R,3R)-5-fluoro-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole;hydrochloride

C21H27ClFN3 — CID 12746867

IUPAC(2R,3R)-5-fluoro-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole;hydrochloride
SMILESC[C@H]1Nc2ccc(F)cc2[C@H]1CCN1CCN(c2ccccc2)CC1.Cl
InChIInChI=1S/C21H26FN3.ClH/c1-16-19(20-15-17(22)7-8-21(20)23-16)9-10-24-11-13-25(14-12-24)18-5-3-2-4-6-18;/h2-8,15-16,19,23H,9-14H2,1H3;1H/t16-,19+;/m1./s1
InChIKeyQVHFONFELOYOOC-VWJDFLIZSA-N
MW375.92 g/mol
LogP4.36
Rot. Bonds4

About (2R,3R)-5-fluoro-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole;hydrochloride

(2R,3R)-5-fluoro-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole;hydrochloride (PubChem CID 12746867) has the molecular formula C21H27ClFN3 and a molecular weight of 375.92 g/mol. Its IUPAC name is (2R,3R)-5-fluoro-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole;hydrochloride.

Molecular Properties

Compound Name(2R,3R)-5-fluoro-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole;hydrochloride
PubChem CID12746867
Molecular FormulaC21H27ClFN3
Molecular Weight375.92 g/mol
Exact Mass375.19
IUPAC Name(2R,3R)-5-fluoro-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole;hydrochloride
SMILESC[C@H]1Nc2ccc(F)cc2[C@H]1CCN1CCN(c2ccccc2)CC1.Cl
InChIInChI=1S/C21H26FN3.ClH/c1-16-19(20-15-17(22)7-8-21(20)23-16)9-10-24-11-13-25(14-12-24)18-5-3-2-4-6-18;/h2-8,15-16,19,23H,9-14H2,1H3;1H/t16-,19+;/m1./s1
InChIKeyQVHFONFELOYOOC-VWJDFLIZSA-N
XLogP4.36
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.92
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-5-fluoro-2-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,3-dihydro-1H-indole
CID 22818645
5-bromo-2-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,3-dihydro-1H-indole
CID 12800942
5,6-dimethoxy-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole
CID 12746846
1-(4-fluorophenyl)-4-[2-(4-methyl-7-phenyl-3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine
CID 15859030
1-(4-fluorophenyl)-4-[2-(3-methyl-3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine
CID 23288813
6-fluoro-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;hydrochloride
CID 69114845
1-benzyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine
CID 171911015
4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexan-1-amine
CID 10684726
1-phenyl-4-(2-piperidin-2-ylethyl)piperazine
CID 43149880
(3S)-5-fluoro-2,3-dimethyl-2,3-dihydro-1H-indole
CID 170593238
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-ol
CID 28957837
1-[3-[2-(2,4-difluorophenyl)-4-methyl-1,3-dioxetan-2-yl]propyl]-4-phenylpiperazine
CID 54096102

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5-fluoro-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole;hydrochloride?
The IUPAC name of (2R,3R)-5-fluoro-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole;hydrochloride (CID 12746867) is (2R,3R)-5-fluoro-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole;hydrochloride.
What is the SMILES notation for (2R,3R)-5-fluoro-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole;hydrochloride?
The canonical SMILES for (2R,3R)-5-fluoro-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole;hydrochloride is C[C@H]1Nc2ccc(F)cc2[C@H]1CCN1CCN(c2ccccc2)CC1.Cl.
What is the InChIKey of (2R,3R)-5-fluoro-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole;hydrochloride?
The InChIKey is QVHFONFELOYOOC-VWJDFLIZSA-N. The full InChI is InChI=1S/C21H26FN3.ClH/c1-16-19(20-15-17(22)7-8-21(20)23-16)9-10-24-11-13-25(14-12-24)18-5-3-2-4-6-18;/h2-8,15-16,19,23H,9-14H2,1H3;1H/t16-,19+;/m1./s1.
What are the key properties of (2R,3R)-5-fluoro-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole;hydrochloride?
(2R,3R)-5-fluoro-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole;hydrochloride has a molecular weight of 375.92 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-5-fluoro-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole;hydrochloride is sourced from PubChem (CID 12746867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).