tert-butyl 3-[3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]-2,3-dihydroindol-1-yl]azetidine-1-carboxylate

C29H41N5O3 — CID 71144252

IUPACtert-butyl 3-[3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]-2,3-dihydroindol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CC(CCCCCCNC(=O)NCc3cccnc3)c3ccccc32)C1
InChIInChI=1S/C29H41N5O3/c1-29(2,3)37-28(36)33-20-24(21-33)34-19-23(25-13-7-8-14-26(25)34)12-6-4-5-9-16-31-27(35)32-18-22-11-10-15-30-17-22/h7-8,10-11,13-15,17,23-24H,4-6,9,12,16,18-21H2,1-3H3,(H2,31,32,35)
InChIKeyTXFZEQJHBLJTIZ-UHFFFAOYSA-N
MW507.68 g/mol
LogP5.05
Rot. Bonds10

About tert-butyl 3-[3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]-2,3-dihydroindol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]-2,3-dihydroindol-1-yl]azetidine-1-carboxylate (PubChem CID 71144252) has the molecular formula C29H41N5O3 and a molecular weight of 507.68 g/mol. Its IUPAC name is tert-butyl 3-[3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]-2,3-dihydroindol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]-2,3-dihydroindol-1-yl]azetidine-1-carboxylate
PubChem CID71144252
Molecular FormulaC29H41N5O3
Molecular Weight507.68 g/mol
Exact Mass507.32
IUPAC Nametert-butyl 3-[3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]-2,3-dihydroindol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CC(CCCCCCNC(=O)NCc3cccnc3)c3ccccc32)C1
InChIInChI=1S/C29H41N5O3/c1-29(2,3)37-28(36)33-20-24(21-33)34-19-23(25-13-7-8-14-26(25)34)12-6-4-5-9-16-31-27(35)32-18-22-11-10-15-30-17-22/h7-8,10-11,13-15,17,23-24H,4-6,9,12,16,18-21H2,1-3H3,(H2,31,32,35)
InChIKeyTXFZEQJHBLJTIZ-UHFFFAOYSA-N
XLogP5.05
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]-2,3-dihydroindol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]-2,3-dihydroindol-1-yl]azetidine-1-carboxylate (CID 71144252) is tert-butyl 3-[3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]-2,3-dihydroindol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]-2,3-dihydroindol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]-2,3-dihydroindol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CC(CCCCCCNC(=O)NCc3cccnc3)c3ccccc32)C1.
What is the InChIKey of tert-butyl 3-[3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]-2,3-dihydroindol-1-yl]azetidine-1-carboxylate?
The InChIKey is TXFZEQJHBLJTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O3/c1-29(2,3)37-28(36)33-20-24(21-33)34-19-23(25-13-7-8-14-26(25)34)12-6-4-5-9-16-31-27(35)32-18-22-11-10-15-30-17-22/h7-8,10-11,13-15,17,23-24H,4-6,9,12,16,18-21H2,1-3H3,(H2,31,32,35).
What are the key properties of tert-butyl 3-[3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]-2,3-dihydroindol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]-2,3-dihydroindol-1-yl]azetidine-1-carboxylate has a molecular weight of 507.68 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]-2,3-dihydroindol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 71144252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).