(2S)-1-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol

C29H28F2N2O2 — CID 57214508

IUPAC(2S)-1-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
SMILESO[C@H](COc1cccc2[nH]ccc12)CN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H28F2N2O2/c30-23-8-4-20(5-9-23)29(21-6-10-24(31)11-7-21)22-13-16-33(17-14-22)18-25(34)19-35-28-3-1-2-27-26(28)12-15-32-27/h1-12,15,25,32,34H,13-14,16-19H2/t25-/m0/s1
InChIKeyHDMAKIMNECHNQW-VWLOTQADSA-N
MW474.55 g/mol
LogP5.78
Rot. Bonds7

About (2S)-1-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol

(2S)-1-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol (PubChem CID 57214508) has the molecular formula C29H28F2N2O2 and a molecular weight of 474.55 g/mol. Its IUPAC name is (2S)-1-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
PubChem CID57214508
Molecular FormulaC29H28F2N2O2
Molecular Weight474.55 g/mol
Exact Mass474.21
IUPAC Name(2S)-1-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
SMILESO[C@H](COc1cccc2[nH]ccc12)CN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H28F2N2O2/c30-23-8-4-20(5-9-23)29(21-6-10-24(31)11-7-21)22-13-16-33(17-14-22)18-25(34)19-35-28-3-1-2-27-26(28)12-15-32-27/h1-12,15,25,32,34H,13-14,16-19H2/t25-/m0/s1
InChIKeyHDMAKIMNECHNQW-VWLOTQADSA-N
XLogP5.78
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
CID 21268311
(2S)-1-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
CID 57238471
1-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
CID 21268352
(2S)-1-(1H-indol-4-yloxy)-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-ol
CID 70216330
4-(4-bromophenyl)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperidin-4-ol
CID 22867041
2-[4-[2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperazin-1-yl]benzoic acid
CID 19610469
1-[4-[bis[4-(dimethylamino)phenyl]methylidene]piperidin-1-yl]-3-quinolin-5-yloxypropan-2-ol
CID 139710168
(2S)-1-[4-(7-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
CID 57229455
1-(1H-indol-4-yloxy)-3-[4-(5-methyl-1H-pyrazol-4-yl)piperidin-1-yl]propan-2-ol
CID 126807342
1-(1H-indol-4-yloxy)-3-(4-methyltriazol-1-yl)propan-2-ol
CID 138020555
1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-4-(6-propan-2-yloxynaphthalen-2-yl)piperidin-4-ol
CID 67573754
(2S)-1-(3,3-diphenylpyrrolidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-ol;oxalic acid
CID 131719694

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol?
The IUPAC name of (2S)-1-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol (CID 57214508) is (2S)-1-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol?
The canonical SMILES for (2S)-1-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol is O[C@H](COc1cccc2[nH]ccc12)CN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-1-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol?
The InChIKey is HDMAKIMNECHNQW-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28F2N2O2/c30-23-8-4-20(5-9-23)29(21-6-10-24(31)11-7-21)22-13-16-33(17-14-22)18-25(34)19-35-28-3-1-2-27-26(28)12-15-32-27/h1-12,15,25,32,34H,13-14,16-19H2/t25-/m0/s1.
What are the key properties of (2S)-1-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol?
(2S)-1-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol has a molecular weight of 474.55 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol is sourced from PubChem (CID 57214508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).