(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-2-yl]methanol

C27H30FN3O — CID 123697118

IUPAC(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-2-yl]methanol
SMILESOC(C1Cc2ccccc2N1Cc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H30FN3O/c28-24-12-10-22(11-13-24)20-31-25-9-5-4-8-23(25)18-26(31)27(32)30-16-14-29(15-17-30)19-21-6-2-1-3-7-21/h1-13,26-27,32H,14-20H2
InChIKeyCMMNICOWEXOZFL-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.89
Rot. Bonds6

About (4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-2-yl]methanol

(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-2-yl]methanol (PubChem CID 123697118) has the molecular formula C27H30FN3O and a molecular weight of 431.56 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-2-yl]methanol.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-2-yl]methanol
PubChem CID123697118
Molecular FormulaC27H30FN3O
Molecular Weight431.56 g/mol
Exact Mass431.24
IUPAC Name(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-2-yl]methanol
SMILESOC(C1Cc2ccccc2N1Cc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H30FN3O/c28-24-12-10-22(11-13-24)20-31-25-9-5-4-8-23(25)18-26(31)27(32)30-16-14-29(15-17-30)19-21-6-2-1-3-7-21/h1-13,26-27,32H,14-20H2
InChIKeyCMMNICOWEXOZFL-UHFFFAOYSA-N
XLogP3.89
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-1-[(4-fluorophenyl)methyl]-3-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidin-4-ol
CID 10573578
(S)-1-(4-(3-(bis(4-fluorophenyl)amino)propyl)piperazin-1-yl)-3-phenylpropan-2-ol
CID 25032702
4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol
CID 44306180
4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol
CID 44307151
(R)-1-(4-(3-(bis(4-fluorophenyl)amino)propyl)piperazin-1-yl)-3-phenylpropan-2-ol
CID 44580764
[(3aS,4R,9bS)-1-[(4-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666288
[(3aR,4S,9bR)-1-[(4-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666289
[(3aR,4R,9bR)-1-[(4-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666290
2-[1'-[(2,6-difluorophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]ethanol
CID 172436512
[(3aS,4S,9bS)-1-[(2-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54664937
1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 90754812
[(3aS,4R,9bS)-1-[(2-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54664936

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-2-yl]methanol?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-2-yl]methanol (CID 123697118) is (4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-2-yl]methanol.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-2-yl]methanol?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-2-yl]methanol is OC(C1Cc2ccccc2N1Cc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-2-yl]methanol?
The InChIKey is CMMNICOWEXOZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O/c28-24-12-10-22(11-13-24)20-31-25-9-5-4-8-23(25)18-26(31)27(32)30-16-14-29(15-17-30)19-21-6-2-1-3-7-21/h1-13,26-27,32H,14-20H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-2-yl]methanol?
(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-2-yl]methanol has a molecular weight of 431.56 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-2-yl]methanol is sourced from PubChem (CID 123697118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).