(2R)-1-(4-benzylpiperazin-1-yl)-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid

C26H33N3O5 — CID 21235149

IUPAC(2R)-1-(4-benzylpiperazin-1-yl)-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid
SMILESCc1c(C)n(C[C@H](O)CN2CCN(Cc3ccccc3)CC2)c2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C24H31N3O.C2H2O4/c1-19-20(2)27(24-11-7-6-10-23(19)24)18-22(28)17-26-14-12-25(13-15-26)16-21-8-4-3-5-9-21;3-1(4)2(5)6/h3-11,22,28H,12-18H2,1-2H3;(H,3,4)(H,5,6)/t22-;/m1./s1
InChIKeyLNVVZSSXQODFLK-VZYDHVRKSA-N
MW467.57 g/mol
LogP2.59
Rot. Bonds6

About (2R)-1-(4-benzylpiperazin-1-yl)-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid

(2R)-1-(4-benzylpiperazin-1-yl)-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid (PubChem CID 21235149) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperazin-1-yl)-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid.

Molecular Properties

Compound Name(2R)-1-(4-benzylpiperazin-1-yl)-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid
PubChem CID21235149
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name(2R)-1-(4-benzylpiperazin-1-yl)-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid
SMILESCc1c(C)n(C[C@H](O)CN2CCN(Cc3ccccc3)CC2)c2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C24H31N3O.C2H2O4/c1-19-20(2)27(24-11-7-6-10-23(19)24)18-22(28)17-26-14-12-25(13-15-26)16-21-8-4-3-5-9-21;3-1(4)2(5)6/h3-11,22,28H,12-18H2,1-2H3;(H,3,4)(H,5,6)/t22-;/m1./s1
InChIKeyLNVVZSSXQODFLK-VZYDHVRKSA-N
XLogP2.59
TPSA106.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylpiperazin-1-yl)-3-carbazol-9-ylpropan-2-ol
CID 2841332
1-(2,3-dimethylindol-1-yl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 3151627
1-(2,3-dimethylindol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 2896531
1-(4-benzylpiperazin-1-yl)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
CID 2851937
1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid
CID 2897460
(2S)-1-(4-benzylpiperazin-1-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 2256274
1-(4-benzylpiperazin-1-yl)butan-2-ol
CID 60885718
1-carbazol-9-yl-3-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]propan-2-ol;oxalic acid
CID 2905393
1-(2,3-dimethylindol-1-yl)-3-(2-phenylethylamino)propan-2-ol
CID 3635534
1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-methylindole-3-carbaldehyde
CID 6502483
1-(4-benzylpiperazin-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 4525016
1-carbazol-9-yl-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 66742656

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperazin-1-yl)-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid?
The IUPAC name of (2R)-1-(4-benzylpiperazin-1-yl)-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid (CID 21235149) is (2R)-1-(4-benzylpiperazin-1-yl)-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid.
What is the SMILES notation for (2R)-1-(4-benzylpiperazin-1-yl)-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid?
The canonical SMILES for (2R)-1-(4-benzylpiperazin-1-yl)-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid is Cc1c(C)n(C[C@H](O)CN2CCN(Cc3ccccc3)CC2)c2ccccc12.O=C(O)C(=O)O.
What is the InChIKey of (2R)-1-(4-benzylpiperazin-1-yl)-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid?
The InChIKey is LNVVZSSXQODFLK-VZYDHVRKSA-N. The full InChI is InChI=1S/C24H31N3O.C2H2O4/c1-19-20(2)27(24-11-7-6-10-23(19)24)18-22(28)17-26-14-12-25(13-15-26)16-21-8-4-3-5-9-21;3-1(4)2(5)6/h3-11,22,28H,12-18H2,1-2H3;(H,3,4)(H,5,6)/t22-;/m1./s1.
What are the key properties of (2R)-1-(4-benzylpiperazin-1-yl)-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid?
(2R)-1-(4-benzylpiperazin-1-yl)-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid has a molecular weight of 467.57 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylpiperazin-1-yl)-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid is sourced from PubChem (CID 21235149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).