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

C27H32N2O4 — CID 70412162

IUPACethyl [5-methoxy-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)c2cc1OC
InChIInChI=1S/C27H32N2O4/c1-3-32-27(30)33-26-17-24-23(16-25(26)31-2)21(18-29-24)11-7-8-12-22-15-20(13-14-28-22)19-9-5-4-6-10-19/h4-6,9-10,13,16-18,22,28-29H,3,7-8,11-12,14-15H2,1-2H3
InChIKeyQECYKKQAXIJACP-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.87
Rot. Bonds9

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

ethyl [5-methoxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate (PubChem CID 70412162) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is ethyl [5-methoxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate.

Molecular Properties

Compound Nameethyl [5-methoxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate
PubChem CID70412162
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Nameethyl [5-methoxy-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)c2cc1OC
InChIInChI=1S/C27H32N2O4/c1-3-32-27(30)33-26-17-24-23(16-25(26)31-2)21(18-29-24)11-7-8-12-22-15-20(13-14-28-22)19-9-5-4-6-10-19/h4-6,9-10,13,16-18,22,28-29H,3,7-8,11-12,14-15H2,1-2H3
InChIKeyQECYKKQAXIJACP-UHFFFAOYSA-N
XLogP5.87
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.87
H-Bond Donors ≤ 52
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-methoxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate with MolForge

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Related Compounds

ethyl [5-hydroxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate
CID 70412498
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
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
2-(4-chlorobutyl)-4-phenyl-1,2,3,6-tetrahydropyridine
CID 142648598
ethyl [4-hydroxy-6-[2-(1H-indol-3-yl)ethyl]-1,2,3,6-tetrahydropyridin-5-yl] carbonate;hydrochloride
CID 70462939
3-[4-[4-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 67883250
ethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate
CID 158377062

Frequently Asked Questions

What is the IUPAC name of ethyl [5-methoxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate?
The IUPAC name of ethyl [5-methoxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate (CID 70412162) is ethyl [5-methoxy-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-methoxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate?
The canonical SMILES for ethyl [5-methoxy-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)c2cc1OC.
What is the InChIKey of ethyl [5-methoxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate?
The InChIKey is QECYKKQAXIJACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-3-32-27(30)33-26-17-24-23(16-25(26)31-2)21(18-29-24)11-7-8-12-22-15-20(13-14-28-22)19-9-5-4-6-10-19/h4-6,9-10,13,16-18,22,28-29H,3,7-8,11-12,14-15H2,1-2H3.
What are the key properties of ethyl [5-methoxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate?
ethyl [5-methoxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate has a molecular weight of 448.56 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [5-methoxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate is sourced from PubChem (CID 70412162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).