1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]indole-2-carbaldehyde

C25H28N2O3 — CID 174969447

IUPAC1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]indole-2-carbaldehyde
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2c(C=O)cc3ccccc32)CC1)c1ccccc1
InChIInChI=1S/C25H28N2O3/c1-19(20-7-3-2-4-8-20)15-24(29)26-13-11-25(30,12-14-26)18-27-22(17-28)16-21-9-5-6-10-23(21)27/h2-10,16-17,19,30H,11-15,18H2,1H3/t19-/m1/s1
InChIKeyBJNIDAJWDKZFJM-LJQANCHMSA-N
MW404.51 g/mol
LogP4.00
Rot. Bonds6

About 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]indole-2-carbaldehyde

1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]indole-2-carbaldehyde (PubChem CID 174969447) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]indole-2-carbaldehyde.

Molecular Properties

Compound Name1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]indole-2-carbaldehyde
PubChem CID174969447
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]indole-2-carbaldehyde
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2c(C=O)cc3ccccc32)CC1)c1ccccc1
InChIInChI=1S/C25H28N2O3/c1-19(20-7-3-2-4-8-20)15-24(29)26-13-11-25(30,12-14-26)18-27-22(17-28)16-21-9-5-6-10-23(21)27/h2-10,16-17,19,30H,11-15,18H2,1H3/t19-/m1/s1
InChIKeyBJNIDAJWDKZFJM-LJQANCHMSA-N
XLogP4.00
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]indole-2-carbaldehyde?
The IUPAC name of 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]indole-2-carbaldehyde (CID 174969447) is 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]indole-2-carbaldehyde.
What is the SMILES notation for 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]indole-2-carbaldehyde?
The canonical SMILES for 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]indole-2-carbaldehyde is C[C@H](CC(=O)N1CCC(O)(Cn2c(C=O)cc3ccccc32)CC1)c1ccccc1.
What is the InChIKey of 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]indole-2-carbaldehyde?
The InChIKey is BJNIDAJWDKZFJM-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-19(20-7-3-2-4-8-20)15-24(29)26-13-11-25(30,12-14-26)18-27-22(17-28)16-21-9-5-6-10-23(21)27/h2-10,16-17,19,30H,11-15,18H2,1H3/t19-/m1/s1.
What are the key properties of 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]indole-2-carbaldehyde?
1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]indole-2-carbaldehyde has a molecular weight of 404.51 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]indole-2-carbaldehyde is sourced from PubChem (CID 174969447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).