[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(1H-indol-7-yl)methanol;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone

C46H49F5N4O3 — CID 161231270

IUPAC[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(1H-indol-7-yl)methanol;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone
SMILESO=C(c1c[nH]c2c(C(O)C3CCN(CCc4ccc(F)cc4)CC3)cccc12)C(F)(F)F.OC(c1cccc2cc[nH]c12)C1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C24H24F4N2O2.C22H25FN2O/c25-17-6-4-15(5-7-17)8-11-30-12-9-16(10-13-30)22(31)19-3-1-2-18-20(14-29-21(18)19)23(32)24(26,27)28;23-19-6-4-16(5-7-19)9-13-25-14-10-18(11-15-25)22(26)20-3-1-2-17-8-12-24-21(17)20/h1-7,14,16,22,29,31H,8-13H2;1-8,12,18,22,24,26H,9-11,13-15H2
InChIKeyUYTXYMWHJXLBJN-UHFFFAOYSA-N
MW800.91 g/mol
LogP9.34
Rot. Bonds11

About [1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(1H-indol-7-yl)methanol;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone

[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(1H-indol-7-yl)methanol;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone (PubChem CID 161231270) has the molecular formula C46H49F5N4O3 and a molecular weight of 800.91 g/mol. Its IUPAC name is [1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(1H-indol-7-yl)methanol;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone.

Molecular Properties

Compound Name[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(1H-indol-7-yl)methanol;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone
PubChem CID161231270
Molecular FormulaC46H49F5N4O3
Molecular Weight800.91 g/mol
Exact Mass800.37
IUPAC Name[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(1H-indol-7-yl)methanol;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone
SMILESO=C(c1c[nH]c2c(C(O)C3CCN(CCc4ccc(F)cc4)CC3)cccc12)C(F)(F)F.OC(c1cccc2cc[nH]c12)C1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C24H24F4N2O2.C22H25FN2O/c25-17-6-4-15(5-7-17)8-11-30-12-9-16(10-13-30)22(31)19-3-1-2-18-20(14-29-21(18)19)23(32)24(26,27)28;23-19-6-4-16(5-7-19)9-13-25-14-10-18(11-15-25)22(26)20-3-1-2-17-8-12-24-21(17)20/h1-7,14,16,22,29,31H,8-13H2;1-8,12,18,22,24,26H,9-11,13-15H2
InChIKeyUYTXYMWHJXLBJN-UHFFFAOYSA-N
XLogP9.34
TPSA95.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.91
LogP ≤ 59.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(1H-indol-7-yl)methanol;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone with MolForge

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Related Compounds

2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone
CID 11190096
1-(1-Methyl-7-indolecarbonyl)-3-(RS)-(4-(4-fluorophenyl)piperidinylmethyl)-4-(SR)-(phenylhydroxymethyl)pyrrolidine
CID 18723501
3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936441
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 21510703
5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1H-indole-3-carboxylic acid
CID 25226513
3-(hydroxymethyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 58610277
[(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone
CID 59923085
3-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]-1H-Indole-6-Carboxylic Acid
CID 66913798
1-(3,5-difluorophenyl)-3-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 69414163
3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 69415818
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(2-methyl-1H-indol-7-yl)methanone
CID 70257557
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-hydroxy-4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 87824065

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(1H-indol-7-yl)methanol;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone?
The IUPAC name of [1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(1H-indol-7-yl)methanol;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone (CID 161231270) is [1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(1H-indol-7-yl)methanol;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone.
What is the SMILES notation for [1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(1H-indol-7-yl)methanol;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone?
The canonical SMILES for [1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(1H-indol-7-yl)methanol;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone is O=C(c1c[nH]c2c(C(O)C3CCN(CCc4ccc(F)cc4)CC3)cccc12)C(F)(F)F.OC(c1cccc2cc[nH]c12)C1CCN(CCc2ccc(F)cc2)CC1.
What is the InChIKey of [1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(1H-indol-7-yl)methanol;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone?
The InChIKey is UYTXYMWHJXLBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N2O2.C22H25FN2O/c25-17-6-4-15(5-7-17)8-11-30-12-9-16(10-13-30)22(31)19-3-1-2-18-20(14-29-21(18)19)23(32)24(26,27)28;23-19-6-4-16(5-7-19)9-13-25-14-10-18(11-15-25)22(26)20-3-1-2-17-8-12-24-21(17)20/h1-7,14,16,22,29,31H,8-13H2;1-8,12,18,22,24,26H,9-11,13-15H2.
What are the key properties of [1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(1H-indol-7-yl)methanol;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone?
[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(1H-indol-7-yl)methanol;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone has a molecular weight of 800.91 g/mol, XLogP of 9.34, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-(1H-indol-7-yl)methanol;2,2,2-trifluoro-1-[7-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-1H-indol-3-yl]ethanone is sourced from PubChem (CID 161231270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).