(2S)-1-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol

C30H31FN2O5 — CID 15389644

IUPAC(2S)-1-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
SMILESO[C@H](COc1cccc2[nH]ccc12)CN1CC[C@@H](c2ccc(F)cc2)[C@H](COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C30H31FN2O5/c31-22-6-4-20(5-7-22)25-11-13-33(15-21(25)17-35-24-8-9-29-30(14-24)38-19-37-29)16-23(34)18-36-28-3-1-2-27-26(28)10-12-32-27/h1-10,12,14,21,23,25,32,34H,11,13,15-19H2/t21-,23-,25-/m0/s1
InChIKeyYGBQCFLXRKHUQM-RSEQLOHWSA-N
MW518.59 g/mol
LogP4.96
Rot. Bonds9

About (2S)-1-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol

(2S)-1-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol (PubChem CID 15389644) has the molecular formula C30H31FN2O5 and a molecular weight of 518.59 g/mol. Its IUPAC name is (2S)-1-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
PubChem CID15389644
Molecular FormulaC30H31FN2O5
Molecular Weight518.59 g/mol
Exact Mass518.22
IUPAC Name(2S)-1-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
SMILESO[C@H](COc1cccc2[nH]ccc12)CN1CC[C@@H](c2ccc(F)cc2)[C@H](COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C30H31FN2O5/c31-22-6-4-20(5-7-22)25-11-13-33(15-21(25)17-35-24-8-9-29-30(14-24)38-19-37-29)16-23(34)18-36-28-3-1-2-27-26(28)10-12-32-27/h1-10,12,14,21,23,25,32,34H,11,13,15-19H2/t21-,23-,25-/m0/s1
InChIKeyYGBQCFLXRKHUQM-RSEQLOHWSA-N
XLogP4.96
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol?
The IUPAC name of (2S)-1-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol (CID 15389644) is (2S)-1-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol is O[C@H](COc1cccc2[nH]ccc12)CN1CC[C@@H](c2ccc(F)cc2)[C@H](COc2ccc3c(c2)OCO3)C1.
What is the InChIKey of (2S)-1-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol?
The InChIKey is YGBQCFLXRKHUQM-RSEQLOHWSA-N. The full InChI is InChI=1S/C30H31FN2O5/c31-22-6-4-20(5-7-22)25-11-13-33(15-21(25)17-35-24-8-9-29-30(14-24)38-19-37-29)16-23(34)18-36-28-3-1-2-27-26(28)10-12-32-27/h1-10,12,14,21,23,25,32,34H,11,13,15-19H2/t21-,23-,25-/m0/s1.
What are the key properties of (2S)-1-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol?
(2S)-1-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol has a molecular weight of 518.59 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol is sourced from PubChem (CID 15389644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).