(2S)-1-(3,3-diphenylpyrrolidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-ol;oxalic acid

C29H30N2O6 — CID 131719694

IUPAC(2S)-1-(3,3-diphenylpyrrolidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-ol;oxalic acid
SMILESO=C(O)C(=O)O.O[C@H](COc1cccc2[nH]ccc12)CN1CCC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C27H28N2O2.C2H2O4/c30-23(19-31-26-13-7-12-25-24(26)14-16-28-25)18-29-17-15-27(20-29,21-8-3-1-4-9-21)22-10-5-2-6-11-22;3-1(4)2(5)6/h1-14,16,23,28,30H,15,17-20H2;(H,3,4)(H,5,6)/t23-;/m0./s1
InChIKeyUJQFPXUEGICTHM-BQAIUKQQSA-N
MW502.57 g/mol
LogP3.76
Rot. Bonds7

About (2S)-1-(3,3-diphenylpyrrolidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-ol;oxalic acid

(2S)-1-(3,3-diphenylpyrrolidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-ol;oxalic acid (PubChem CID 131719694) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is (2S)-1-(3,3-diphenylpyrrolidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-ol;oxalic acid.

Molecular Properties

Compound Name(2S)-1-(3,3-diphenylpyrrolidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-ol;oxalic acid
PubChem CID131719694
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Name(2S)-1-(3,3-diphenylpyrrolidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-ol;oxalic acid
SMILESO=C(O)C(=O)O.O[C@H](COc1cccc2[nH]ccc12)CN1CCC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C27H28N2O2.C2H2O4/c30-23(19-31-26-13-7-12-25-24(26)14-16-28-25)18-29-17-15-27(20-29,21-8-3-1-4-9-21)22-10-5-2-6-11-22;3-1(4)2(5)6/h1-14,16,23,28,30H,15,17-20H2;(H,3,4)(H,5,6)/t23-;/m0./s1
InChIKeyUJQFPXUEGICTHM-BQAIUKQQSA-N
XLogP3.76
TPSA123.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-4-(6-propan-2-yloxynaphthalen-2-yl)piperidin-4-ol
CID 67573754
2-hydroxy-3-(1H-indol-4-yloxy)propanoic acid
CID 13116553
(2S)-1-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
CID 57214508
(2S)-1-(1H-indol-4-yloxy)-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-ol
CID 70216330
1-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(1H-indol-4-yloxy)propan-2-ol
CID 167875689
1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
CID 21268311
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
2-[(2S)-1-(4-benzhydrylpiperidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-yl]oxy-2-oxoacetic acid
CID 57202347
2-hydroxybenzoic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 67681123

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,3-diphenylpyrrolidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-ol;oxalic acid?
The IUPAC name of (2S)-1-(3,3-diphenylpyrrolidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-ol;oxalic acid (CID 131719694) is (2S)-1-(3,3-diphenylpyrrolidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-ol;oxalic acid.
What is the SMILES notation for (2S)-1-(3,3-diphenylpyrrolidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-ol;oxalic acid?
The canonical SMILES for (2S)-1-(3,3-diphenylpyrrolidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-ol;oxalic acid is O=C(O)C(=O)O.O[C@H](COc1cccc2[nH]ccc12)CN1CCC(c2ccccc2)(c2ccccc2)C1.
What is the InChIKey of (2S)-1-(3,3-diphenylpyrrolidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-ol;oxalic acid?
The InChIKey is UJQFPXUEGICTHM-BQAIUKQQSA-N. The full InChI is InChI=1S/C27H28N2O2.C2H2O4/c30-23(19-31-26-13-7-12-25-24(26)14-16-28-25)18-29-17-15-27(20-29,21-8-3-1-4-9-21)22-10-5-2-6-11-22;3-1(4)2(5)6/h1-14,16,23,28,30H,15,17-20H2;(H,3,4)(H,5,6)/t23-;/m0./s1.
What are the key properties of (2S)-1-(3,3-diphenylpyrrolidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-ol;oxalic acid?
(2S)-1-(3,3-diphenylpyrrolidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-ol;oxalic acid has a molecular weight of 502.57 g/mol, XLogP of 3.76, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,3-diphenylpyrrolidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-ol;oxalic acid is sourced from PubChem (CID 131719694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).