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

C25H30N2O3 — CID 70064532

IUPAC[3-[4-(3-benzylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2[nH]cc(CCCCN3CCCC(Cc4ccccc4)C3)c2c1
InChIInChI=1S/C25H30N2O3/c28-25(29)30-22-11-12-24-23(16-22)21(17-26-24)10-4-5-13-27-14-6-9-20(18-27)15-19-7-2-1-3-8-19/h1-3,7-8,11-12,16-17,20,26H,4-6,9-10,13-15,18H2,(H,28,29)
InChIKeyMNJKETBBPKHVGH-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.50
Rot. Bonds8

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

[3-[4-(3-benzylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate (PubChem CID 70064532) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is [3-[4-(3-benzylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[4-(3-benzylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate
PubChem CID70064532
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name[3-[4-(3-benzylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2[nH]cc(CCCCN3CCCC(Cc4ccccc4)C3)c2c1
InChIInChI=1S/C25H30N2O3/c28-25(29)30-22-11-12-24-23(16-22)21(17-26-24)10-4-5-13-27-14-6-9-20(18-27)15-19-7-2-1-3-8-19/h1-3,7-8,11-12,16-17,20,26H,4-6,9-10,13-15,18H2,(H,28,29)
InChIKeyMNJKETBBPKHVGH-UHFFFAOYSA-N
XLogP5.50
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.50
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]-5-methyl-1H-indole
CID 70065387
3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole
CID 10133399
3-[4-(3-benzylpiperidin-1-yl)butyl]-5-chloro-1H-indole
CID 18330282
[3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate
CID 70412080
1-(3-benzylpiperidin-1-yl)-4-(5-chloro-1H-indol-3-yl)butan-1-one
CID 18330255
methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate
CID 19936446
3-[4-[3-(4-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19786740
[3-(2-pyrrolidin-1-ylethyl)-1H-indol-5-yl] propanoate
CID 169222165
3-[4-[3-(3-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indol-5-ol
CID 70044177
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936429
[3-[5-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)pentyl]-1H-indol-5-yl] hydrogen carbonate
CID 70412488
[3-[4-[4-(3,5-dichloro-4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl] carbamate
CID 67617990

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-benzylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate?
The IUPAC name of [3-[4-(3-benzylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate (CID 70064532) is [3-[4-(3-benzylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate.
What is the SMILES notation for [3-[4-(3-benzylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate?
The canonical SMILES for [3-[4-(3-benzylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate is O=C(O)Oc1ccc2[nH]cc(CCCCN3CCCC(Cc4ccccc4)C3)c2c1.
What is the InChIKey of [3-[4-(3-benzylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate?
The InChIKey is MNJKETBBPKHVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c28-25(29)30-22-11-12-24-23(16-22)21(17-26-24)10-4-5-13-27-14-6-9-20(18-27)15-19-7-2-1-3-8-19/h1-3,7-8,11-12,16-17,20,26H,4-6,9-10,13-15,18H2,(H,28,29).
What are the key properties of [3-[4-(3-benzylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate?
[3-[4-(3-benzylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate has a molecular weight of 406.53 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-benzylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate is sourced from PubChem (CID 70064532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).