ethyl 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-6-carboxylate

C26H30N2O2 — CID 57315388

IUPACethyl 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(CCCCN3CC=C(c4ccccc4)CC3)c[nH]c2c1
InChIInChI=1S/C26H30N2O2/c1-2-30-26(29)22-11-12-24-23(19-27-25(24)18-22)10-6-7-15-28-16-13-21(14-17-28)20-8-4-3-5-9-20/h3-5,8-9,11-13,18-19,27H,2,6-7,10,14-17H2,1H3
InChIKeyHEKMVJYYSIXPQW-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.46
Rot. Bonds8

About ethyl 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-6-carboxylate

ethyl 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-6-carboxylate (PubChem CID 57315388) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is ethyl 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-6-carboxylate
PubChem CID57315388
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Nameethyl 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(CCCCN3CC=C(c4ccccc4)CC3)c[nH]c2c1
InChIInChI=1S/C26H30N2O2/c1-2-30-26(29)22-11-12-24-23(19-27-25(24)18-22)10-6-7-15-28-16-13-21(14-17-28)20-8-4-3-5-9-20/h3-5,8-9,11-13,18-19,27H,2,6-7,10,14-17H2,1H3
InChIKeyHEKMVJYYSIXPQW-UHFFFAOYSA-N
XLogP5.46
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-6-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-6-carboxylate?
The IUPAC name of ethyl 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-6-carboxylate (CID 57315388) is ethyl 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-6-carboxylate.
What is the SMILES notation for ethyl 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-6-carboxylate?
The canonical SMILES for ethyl 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-6-carboxylate is CCOC(=O)c1ccc2c(CCCCN3CC=C(c4ccccc4)CC3)c[nH]c2c1.
What is the InChIKey of ethyl 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-6-carboxylate?
The InChIKey is HEKMVJYYSIXPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-2-30-26(29)22-11-12-24-23(19-27-25(24)18-22)10-6-7-15-28-16-13-21(14-17-28)20-8-4-3-5-9-20/h3-5,8-9,11-13,18-19,27H,2,6-7,10,14-17H2,1H3.
What are the key properties of ethyl 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-6-carboxylate?
ethyl 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-6-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 57315388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).