[3-[5-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)pentyl]-1H-indol-5-yl] hydrogen carbonate

C25H28N2O3 — CID 70412488

IUPAC[3-[5-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)pentyl]-1H-indol-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2[nH]cc(CCCCCC3CC(c4ccccc4)=CCN3)c2c1
InChIInChI=1S/C25H28N2O3/c28-25(29)30-22-11-12-24-23(16-22)20(17-27-24)9-5-2-6-10-21-15-19(13-14-26-21)18-7-3-1-4-8-18/h1,3-4,7-8,11-13,16-17,21,26-27H,2,5-6,9-10,14-15H2,(H,28,29)
InChIKeySECMZDIBYBGQAV-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.77
Rot. Bonds8

About [3-[5-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)pentyl]-1H-indol-5-yl] hydrogen carbonate

[3-[5-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)pentyl]-1H-indol-5-yl] hydrogen carbonate (PubChem CID 70412488) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is [3-[5-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)pentyl]-1H-indol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[5-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)pentyl]-1H-indol-5-yl] hydrogen carbonate
PubChem CID70412488
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name[3-[5-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)pentyl]-1H-indol-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2[nH]cc(CCCCCC3CC(c4ccccc4)=CCN3)c2c1
InChIInChI=1S/C25H28N2O3/c28-25(29)30-22-11-12-24-23(16-22)20(17-27-24)9-5-2-6-10-21-15-19(13-14-26-21)18-7-3-1-4-8-18/h1,3-4,7-8,11-13,16-17,21,26-27H,2,5-6,9-10,14-15H2,(H,28,29)
InChIKeySECMZDIBYBGQAV-UHFFFAOYSA-N
XLogP5.77
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.77
H-Bond Donors ≤ 53
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

5-methoxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-6-carboxylic acid;hydrochloride
CID 67883034
7-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-5H-[1,3]dioxolo[4,5-f]indole
CID 54353975
ethyl [5-hydroxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate
CID 70412498
ethyl [5-methoxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate
CID 70412162
3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-7-carboxamide
CID 19786689
[3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate
CID 70412080
[3-[4-(3-benzylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate
CID 70064532
[3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-yl] N-(2-hydroxyethyl)carbamate
CID 70364403
7-chloro-4-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole
CID 70484417
2-(4-chlorobutyl)-4-phenyl-1,2,3,6-tetrahydropyridine
CID 142648598
3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-ol
CID 19848882
5,6-dichloro-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole
CID 19848911

Frequently Asked Questions

What is the IUPAC name of [3-[5-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)pentyl]-1H-indol-5-yl] hydrogen carbonate?
The IUPAC name of [3-[5-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)pentyl]-1H-indol-5-yl] hydrogen carbonate (CID 70412488) is [3-[5-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)pentyl]-1H-indol-5-yl] hydrogen carbonate.
What is the SMILES notation for [3-[5-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)pentyl]-1H-indol-5-yl] hydrogen carbonate?
The canonical SMILES for [3-[5-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)pentyl]-1H-indol-5-yl] hydrogen carbonate is O=C(O)Oc1ccc2[nH]cc(CCCCCC3CC(c4ccccc4)=CCN3)c2c1.
What is the InChIKey of [3-[5-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)pentyl]-1H-indol-5-yl] hydrogen carbonate?
The InChIKey is SECMZDIBYBGQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c28-25(29)30-22-11-12-24-23(16-22)20(17-27-24)9-5-2-6-10-21-15-19(13-14-26-21)18-7-3-1-4-8-18/h1,3-4,7-8,11-13,16-17,21,26-27H,2,5-6,9-10,14-15H2,(H,28,29).
What are the key properties of [3-[5-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)pentyl]-1H-indol-5-yl] hydrogen carbonate?
[3-[5-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)pentyl]-1H-indol-5-yl] hydrogen carbonate has a molecular weight of 404.51 g/mol, XLogP of 5.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)pentyl]-1H-indol-5-yl] hydrogen carbonate is sourced from PubChem (CID 70412488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).