ethyl 4-[[4-(2-oxo-3H-indol-1-yl)azepan-1-yl]methyl]piperidine-1-carboxylate

C23H33N3O3 — CID 71527979

IUPACethyl 4-[[4-(2-oxo-3H-indol-1-yl)azepan-1-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CN2CCCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIInChI=1S/C23H33N3O3/c1-2-29-23(28)25-14-9-18(10-15-25)17-24-12-5-7-20(11-13-24)26-21-8-4-3-6-19(21)16-22(26)27/h3-4,6,8,18,20H,2,5,7,9-17H2,1H3
InChIKeySKBHHBPGCAHMHQ-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.30
Rot. Bonds4

About ethyl 4-[[4-(2-oxo-3H-indol-1-yl)azepan-1-yl]methyl]piperidine-1-carboxylate

ethyl 4-[[4-(2-oxo-3H-indol-1-yl)azepan-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 71527979) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is ethyl 4-[[4-(2-oxo-3H-indol-1-yl)azepan-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(2-oxo-3H-indol-1-yl)azepan-1-yl]methyl]piperidine-1-carboxylate
PubChem CID71527979
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Nameethyl 4-[[4-(2-oxo-3H-indol-1-yl)azepan-1-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CN2CCCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIInChI=1S/C23H33N3O3/c1-2-29-23(28)25-14-9-18(10-15-25)17-24-12-5-7-20(11-13-24)26-21-8-4-3-6-19(21)16-22(26)27/h3-4,6,8,18,20H,2,5,7,9-17H2,1H3
InChIKeySKBHHBPGCAHMHQ-UHFFFAOYSA-N
XLogP3.30
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[4-(2-oxo-3H-indol-1-yl)azepan-1-yl]methyl]piperidine-1-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 4-[[4-(2-oxo-3H-indol-1-yl)azepan-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-(2-oxo-3H-indol-1-yl)azepan-1-yl]methyl]piperidine-1-carboxylate (CID 71527979) is ethyl 4-[[4-(2-oxo-3H-indol-1-yl)azepan-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(2-oxo-3H-indol-1-yl)azepan-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-(2-oxo-3H-indol-1-yl)azepan-1-yl]methyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(CN2CCCC(N3C(=O)Cc4ccccc43)CC2)CC1.
What is the InChIKey of ethyl 4-[[4-(2-oxo-3H-indol-1-yl)azepan-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is SKBHHBPGCAHMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-2-29-23(28)25-14-9-18(10-15-25)17-24-12-5-7-20(11-13-24)26-21-8-4-3-6-19(21)16-22(26)27/h3-4,6,8,18,20H,2,5,7,9-17H2,1H3.
What are the key properties of ethyl 4-[[4-(2-oxo-3H-indol-1-yl)azepan-1-yl]methyl]piperidine-1-carboxylate?
ethyl 4-[[4-(2-oxo-3H-indol-1-yl)azepan-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 399.54 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(2-oxo-3H-indol-1-yl)azepan-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71527979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).