3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-1H-indole

C34H34N2O4 — CID 135019252

IUPAC3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-1H-indole
SMILESON1[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C34H34N2O4/c37-36-31(24-38-21-25-12-4-1-5-13-25)33(39-22-26-14-6-2-7-15-26)34(40-23-27-16-8-3-9-17-27)32(36)29-20-35-30-19-11-10-18-28(29)30/h1-20,31-35,37H,21-24H2/t31-,32-,33-,34-/m0/s1
InChIKeyZLJINLTTXTVRLB-CUPIEXAXSA-N
MW534.66 g/mol
LogP6.67
Rot. Bonds11

About 3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-1H-indole

3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-1H-indole (PubChem CID 135019252) has the molecular formula C34H34N2O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is 3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-1H-indole.

Molecular Properties

Compound Name3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-1H-indole
PubChem CID135019252
Molecular FormulaC34H34N2O4
Molecular Weight534.66 g/mol
Exact Mass534.25
IUPAC Name3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-1H-indole
SMILESON1[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C34H34N2O4/c37-36-31(24-38-21-25-12-4-1-5-13-25)33(39-22-26-14-6-2-7-15-26)34(40-23-27-16-8-3-9-17-27)32(36)29-20-35-30-19-11-10-18-28(29)30/h1-20,31-35,37H,21-24H2/t31-,32-,33-,34-/m0/s1
InChIKeyZLJINLTTXTVRLB-CUPIEXAXSA-N
XLogP6.67
TPSA66.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S,4S,5S)-1-hydroxy-2-(2-methylprop-2-enyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 122363134
[(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
CID 11092599
(1R,2R,3S,9bR)-7,8-dimethyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,9b-tetrahydropyrrolo[1,2-b][1,2]benzoxazole
CID 71480168
ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate
CID 11364389
(1S,2R,3S,9bS)-7,8-dimethyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,9b-tetrahydropyrrolo[1,2-b][1,2]benzoxazole
CID 71480077
(1R,2R,3R,8S,8aR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol
CID 10528478
(2S,3S,4S,5S)-2-ethenyl-4-fluoro-1-hydroxy-3-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolidine
CID 53382141
(3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol
CID 135009168
(1R,2R,3S,8S)-7-tert-butylsulfanyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
CID 10792304
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethanol
CID 45357835
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-1H-indole?
The IUPAC name of 3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-1H-indole (CID 135019252) is 3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-1H-indole.
What is the SMILES notation for 3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-1H-indole?
The canonical SMILES for 3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-1H-indole is ON1[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of 3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-1H-indole?
The InChIKey is ZLJINLTTXTVRLB-CUPIEXAXSA-N. The full InChI is InChI=1S/C34H34N2O4/c37-36-31(24-38-21-25-12-4-1-5-13-25)33(39-22-26-14-6-2-7-15-26)34(40-23-27-16-8-3-9-17-27)32(36)29-20-35-30-19-11-10-18-28(29)30/h1-20,31-35,37H,21-24H2/t31-,32-,33-,34-/m0/s1.
What are the key properties of 3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-1H-indole?
3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-1H-indole has a molecular weight of 534.66 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-1H-indole is sourced from PubChem (CID 135019252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).