ethyl [5-hydroxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate

C26H30N2O4 — CID 70412498

IUPACethyl [5-hydroxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate
SMILESCCOC(=O)Oc1cc2[nH]cc(CCCCC3CC(c4ccccc4)=CCN3)c2cc1O
InChIInChI=1S/C26H30N2O4/c1-2-31-26(30)32-25-16-23-22(15-24(25)29)20(17-28-23)10-6-7-11-21-14-19(12-13-27-21)18-8-4-3-5-9-18/h3-5,8-9,12,15-17,21,27-29H,2,6-7,10-11,13-14H2,1H3
InChIKeyXEWODCOPPBHOAI-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.57
Rot. Bonds8

About ethyl [5-hydroxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate

ethyl [5-hydroxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate (PubChem CID 70412498) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is ethyl [5-hydroxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate.

Molecular Properties

Compound Nameethyl [5-hydroxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate
PubChem CID70412498
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Nameethyl [5-hydroxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate
SMILESCCOC(=O)Oc1cc2[nH]cc(CCCCC3CC(c4ccccc4)=CCN3)c2cc1O
InChIInChI=1S/C26H30N2O4/c1-2-31-26(30)32-25-16-23-22(15-24(25)29)20(17-28-23)10-6-7-11-21-14-19(12-13-27-21)18-8-4-3-5-9-18/h3-5,8-9,12,15-17,21,27-29H,2,6-7,10-11,13-14H2,1H3
InChIKeyXEWODCOPPBHOAI-UHFFFAOYSA-N
XLogP5.57
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl [5-hydroxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl [5-methoxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate
CID 70412162
5-methoxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-6-carboxylic acid;hydrochloride
CID 67883034
[3-[5-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)pentyl]-1H-indol-5-yl] hydrogen carbonate
CID 70412488
7-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-5H-[1,3]dioxolo[4,5-f]indole
CID 54353975
3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-7-carboxamide
CID 19786689
3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-ol
CID 19848882
ethyl [4-hydroxy-6-[2-(1H-indol-3-yl)ethyl]-1,2,3,6-tetrahydropyridin-5-yl] carbonate;hydrochloride
CID 70462939
5,6-dichloro-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole
CID 19848911
7-chloro-4-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole
CID 70484417
[3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-7-yl] hydrogen carbonate
CID 70412998
2-(4-chlorobutyl)-4-phenyl-1,2,3,6-tetrahydropyridine
CID 142648598
3-hexadecyl-1H-indole-6-carboxylic acid
CID 12797258

Frequently Asked Questions

What is the IUPAC name of ethyl [5-hydroxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate?
The IUPAC name of ethyl [5-hydroxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate (CID 70412498) is ethyl [5-hydroxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate.
What is the SMILES notation for ethyl [5-hydroxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate?
The canonical SMILES for ethyl [5-hydroxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate is CCOC(=O)Oc1cc2[nH]cc(CCCCC3CC(c4ccccc4)=CCN3)c2cc1O.
What is the InChIKey of ethyl [5-hydroxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate?
The InChIKey is XEWODCOPPBHOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-2-31-26(30)32-25-16-23-22(15-24(25)29)20(17-28-23)10-6-7-11-21-14-19(12-13-27-21)18-8-4-3-5-9-18/h3-5,8-9,12,15-17,21,27-29H,2,6-7,10-11,13-14H2,1H3.
What are the key properties of ethyl [5-hydroxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate?
ethyl [5-hydroxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate has a molecular weight of 434.54 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [5-hydroxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate is sourced from PubChem (CID 70412498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).