[3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate

C24H28N2O3 — CID 70412080

IUPAC[3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2[nH]cc(CCCCN3CCC(c4ccccc4)CC3)c2c1
InChIInChI=1S/C24H28N2O3/c27-24(28)29-21-9-10-23-22(16-21)20(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-10,16-17,19,25H,4-5,8,11-15H2,(H,27,28)
InChIKeyIQELONYSRTXINS-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.43
Rot. Bonds7

About [3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate

[3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate (PubChem CID 70412080) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is [3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate
PubChem CID70412080
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name[3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2[nH]cc(CCCCN3CCC(c4ccccc4)CC3)c2c1
InChIInChI=1S/C24H28N2O3/c27-24(28)29-21-9-10-23-22(16-21)20(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-10,16-17,19,25H,4-5,8,11-15H2,(H,27,28)
InChIKeyIQELONYSRTXINS-UHFFFAOYSA-N
XLogP5.43
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(3-benzylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate
CID 70064532
3-[4-(4-phenylpiperidin-1-yl)butyl]-5-(trifluoromethyl)-1H-indole
CID 70542429
[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate
CID 70412478
3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-5-methoxy-1H-indole;hydrochloride
CID 131720346
2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-2,4-dioxo-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidin-1-yl]oxy-2-oxoacetic acid
CID 70625053
3-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indole-6-carboxamide
CID 19786736
[3-[5-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)pentyl]-1H-indol-5-yl] hydrogen carbonate
CID 70412488
[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-5-yl] benzenesulfonate
CID 88606997
3-[1-[3-(5-methoxy-1H-indol-3-yl)propyl]piperidin-4-yl]-1H-indol-5-ol
CID 21469424
3-[3-[4-(5-methoxy-1H-indol-2-yl)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid
CID 22364674
[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl] N-(2-hydroxyethyl)carbamate
CID 70364403
3-[4-[3-(4-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19786740

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate?
The IUPAC name of [3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate (CID 70412080) is [3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate.
What is the SMILES notation for [3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate?
The canonical SMILES for [3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate is O=C(O)Oc1ccc2[nH]cc(CCCCN3CCC(c4ccccc4)CC3)c2c1.
What is the InChIKey of [3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate?
The InChIKey is IQELONYSRTXINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c27-24(28)29-21-9-10-23-22(16-21)20(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-10,16-17,19,25H,4-5,8,11-15H2,(H,27,28).
What are the key properties of [3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate?
[3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate has a molecular weight of 392.50 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate is sourced from PubChem (CID 70412080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).