tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate

C30H41N5O2 — CID 140939167

IUPACtert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C30H41N5O2/c1-30(2,3)37-29(36)35-19-17-33(18-20-35)16-13-31-25-11-14-34(15-12-25)26-9-6-8-23(21-26)28-22-24-7-4-5-10-27(24)32-28/h4-10,21-22,25,31-32H,11-20H2,1-3H3
InChIKeyKKAPELNKOOTGKS-UHFFFAOYSA-N
MW503.69 g/mol
LogP4.95
Rot. Bonds6

About tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 140939167) has the molecular formula C30H41N5O2 and a molecular weight of 503.69 g/mol. Its IUPAC name is tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate
PubChem CID140939167
Molecular FormulaC30H41N5O2
Molecular Weight503.69 g/mol
Exact Mass503.33
IUPAC Nametert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C30H41N5O2/c1-30(2,3)37-29(36)35-19-17-33(18-20-35)16-13-31-25-11-14-34(15-12-25)26-9-6-8-23(21-26)28-22-24-7-4-5-10-27(24)32-28/h4-10,21-22,25,31-32H,11-20H2,1-3H3
InChIKeyKKAPELNKOOTGKS-UHFFFAOYSA-N
XLogP4.95
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-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 tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate (CID 140939167) is tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is KKAPELNKOOTGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O2/c1-30(2,3)37-29(36)35-19-17-33(18-20-35)16-13-31-25-11-14-34(15-12-25)26-9-6-8-23(21-26)28-22-24-7-4-5-10-27(24)32-28/h4-10,21-22,25,31-32H,11-20H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 503.69 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 140939167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).