tert-butyl 1-[4-(1H-indole-2-carbonylamino)butyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

C32H42N4O3 — CID 44524828

IUPACtert-butyl 1-[4-(1H-indole-2-carbonylamino)butyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
SMILESCN(CCCCNC(=O)c1cc2ccccc2[nH]1)C1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C32H42N4O3/c1-31(2,3)39-30(38)36-19-15-32(16-20-36)22-28(24-12-6-7-13-25(24)32)35(4)18-10-9-17-33-29(37)27-21-23-11-5-8-14-26(23)34-27/h5-8,11-14,21,28,34H,9-10,15-20,22H2,1-4H3,(H,33,37)
InChIKeyDMXIGACZQWXTRE-UHFFFAOYSA-N
MW530.71 g/mol
LogP6.02
Rot. Bonds7

About tert-butyl 1-[4-(1H-indole-2-carbonylamino)butyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

tert-butyl 1-[4-(1H-indole-2-carbonylamino)butyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (PubChem CID 44524828) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is tert-butyl 1-[4-(1H-indole-2-carbonylamino)butyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-(1H-indole-2-carbonylamino)butyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
PubChem CID44524828
Molecular FormulaC32H42N4O3
Molecular Weight530.71 g/mol
Exact Mass530.33
IUPAC Nametert-butyl 1-[4-(1H-indole-2-carbonylamino)butyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
SMILESCN(CCCCNC(=O)c1cc2ccccc2[nH]1)C1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C32H42N4O3/c1-31(2,3)39-30(38)36-19-15-32(16-20-36)22-28(24-12-6-7-13-25(24)32)35(4)18-10-9-17-33-29(37)27-21-23-11-5-8-14-26(23)34-27/h5-8,11-14,21,28,34H,9-10,15-20,22H2,1-4H3,(H,33,37)
InChIKeyDMXIGACZQWXTRE-UHFFFAOYSA-N
XLogP6.02
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 1-[4-(1H-indole-2-carbonylamino)butyl-methylamino]spiro[1,2-dihydroindene-3,4'-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 tert-butyl 1-[4-(1H-indole-2-carbonylamino)butyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 1-[4-(1H-indole-2-carbonylamino)butyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (CID 44524828) is tert-butyl 1-[4-(1H-indole-2-carbonylamino)butyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-(1H-indole-2-carbonylamino)butyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 1-[4-(1H-indole-2-carbonylamino)butyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is CN(CCCCNC(=O)c1cc2ccccc2[nH]1)C1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.
What is the InChIKey of tert-butyl 1-[4-(1H-indole-2-carbonylamino)butyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The InChIKey is DMXIGACZQWXTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-31(2,3)39-30(38)36-19-15-32(16-20-36)22-28(24-12-6-7-13-25(24)32)35(4)18-10-9-17-33-29(37)27-21-23-11-5-8-14-26(23)34-27/h5-8,11-14,21,28,34H,9-10,15-20,22H2,1-4H3,(H,33,37).
What are the key properties of tert-butyl 1-[4-(1H-indole-2-carbonylamino)butyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
tert-butyl 1-[4-(1H-indole-2-carbonylamino)butyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate has a molecular weight of 530.71 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-(1H-indole-2-carbonylamino)butyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 44524828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).