(2S)-1-(1H-indol-4-yloxy)-3-[(2S,4R)-2-methyl-4-naphthalen-2-ylpiperidin-1-yl]propan-2-ol

C27H30N2O2 — CID 58759993

IUPAC(2S)-1-(1H-indol-4-yloxy)-3-[(2S,4R)-2-methyl-4-naphthalen-2-ylpiperidin-1-yl]propan-2-ol
SMILESC[C@H]1C[C@H](c2ccc3ccccc3c2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIInChI=1S/C27H30N2O2/c1-19-15-23(22-10-9-20-5-2-3-6-21(20)16-22)12-14-29(19)17-24(30)18-31-27-8-4-7-26-25(27)11-13-28-26/h2-11,13,16,19,23-24,28,30H,12,14-15,17-18H2,1H3/t19-,23+,24-/m0/s1
InChIKeyYMIJUWKLRIIMAO-IEXUWNMDSA-N
MW414.55 g/mol
LogP5.33
Rot. Bonds6

About (2S)-1-(1H-indol-4-yloxy)-3-[(2S,4R)-2-methyl-4-naphthalen-2-ylpiperidin-1-yl]propan-2-ol

(2S)-1-(1H-indol-4-yloxy)-3-[(2S,4R)-2-methyl-4-naphthalen-2-ylpiperidin-1-yl]propan-2-ol (PubChem CID 58759993) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (2S)-1-(1H-indol-4-yloxy)-3-[(2S,4R)-2-methyl-4-naphthalen-2-ylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1H-indol-4-yloxy)-3-[(2S,4R)-2-methyl-4-naphthalen-2-ylpiperidin-1-yl]propan-2-ol
PubChem CID58759993
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name(2S)-1-(1H-indol-4-yloxy)-3-[(2S,4R)-2-methyl-4-naphthalen-2-ylpiperidin-1-yl]propan-2-ol
SMILESC[C@H]1C[C@H](c2ccc3ccccc3c2)CCN1C[C@H](O)COc1cccc2[nH]ccc12
InChIInChI=1S/C27H30N2O2/c1-19-15-23(22-10-9-20-5-2-3-6-21(20)16-22)12-14-29(19)17-24(30)18-31-27-8-4-7-26-25(27)11-13-28-26/h2-11,13,16,19,23-24,28,30H,12,14-15,17-18H2,1H3/t19-,23+,24-/m0/s1
InChIKeyYMIJUWKLRIIMAO-IEXUWNMDSA-N
XLogP5.33
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-4-yloxy)-3-[(2S,4R)-2-methyl-4-naphthalen-2-ylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(1H-indol-4-yloxy)-3-[(2S,4R)-2-methyl-4-naphthalen-2-ylpiperidin-1-yl]propan-2-ol (CID 58759993) is (2S)-1-(1H-indol-4-yloxy)-3-[(2S,4R)-2-methyl-4-naphthalen-2-ylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(1H-indol-4-yloxy)-3-[(2S,4R)-2-methyl-4-naphthalen-2-ylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(1H-indol-4-yloxy)-3-[(2S,4R)-2-methyl-4-naphthalen-2-ylpiperidin-1-yl]propan-2-ol is C[C@H]1C[C@H](c2ccc3ccccc3c2)CCN1C[C@H](O)COc1cccc2[nH]ccc12.
What is the InChIKey of (2S)-1-(1H-indol-4-yloxy)-3-[(2S,4R)-2-methyl-4-naphthalen-2-ylpiperidin-1-yl]propan-2-ol?
The InChIKey is YMIJUWKLRIIMAO-IEXUWNMDSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-19-15-23(22-10-9-20-5-2-3-6-21(20)16-22)12-14-29(19)17-24(30)18-31-27-8-4-7-26-25(27)11-13-28-26/h2-11,13,16,19,23-24,28,30H,12,14-15,17-18H2,1H3/t19-,23+,24-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-4-yloxy)-3-[(2S,4R)-2-methyl-4-naphthalen-2-ylpiperidin-1-yl]propan-2-ol?
(2S)-1-(1H-indol-4-yloxy)-3-[(2S,4R)-2-methyl-4-naphthalen-2-ylpiperidin-1-yl]propan-2-ol has a molecular weight of 414.55 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-4-yloxy)-3-[(2S,4R)-2-methyl-4-naphthalen-2-ylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 58759993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).