tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]azetidine-1-carboxylate

C29H31N3O5S — CID 11512125

IUPACtert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]azetidine-1-carboxylate
SMILESCCS(=O)(=O)N1c2ccc(OC3CN(C(=O)OC(C)(C)C)C3)cc2CC1c1ccc2ccc(C#N)cc2c1
InChIInChI=1S/C29H31N3O5S/c1-5-38(34,35)32-26-11-10-24(36-25-17-31(18-25)28(33)37-29(2,3)4)14-23(26)15-27(32)21-9-8-20-7-6-19(16-30)12-22(20)13-21/h6-14,25,27H,5,15,17-18H2,1-4H3
InChIKeyWINWUTJSQDBASK-UHFFFAOYSA-N
MW533.65 g/mol
LogP5.16
Rot. Bonds5

About tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]azetidine-1-carboxylate

tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]azetidine-1-carboxylate (PubChem CID 11512125) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]azetidine-1-carboxylate
PubChem CID11512125
Molecular FormulaC29H31N3O5S
Molecular Weight533.65 g/mol
Exact Mass533.20
IUPAC Nametert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]azetidine-1-carboxylate
SMILESCCS(=O)(=O)N1c2ccc(OC3CN(C(=O)OC(C)(C)C)C3)cc2CC1c1ccc2ccc(C#N)cc2c1
InChIInChI=1S/C29H31N3O5S/c1-5-38(34,35)32-26-11-10-24(36-25-17-31(18-25)28(33)37-29(2,3)4)14-23(26)15-27(32)21-9-8-20-7-6-19(16-30)12-22(20)13-21/h6-14,25,27H,5,15,17-18H2,1-4H3
InChIKeyWINWUTJSQDBASK-UHFFFAOYSA-N
XLogP5.16
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]azetidine-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 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]azetidine-1-carboxylate (CID 11512125) is tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]azetidine-1-carboxylate is CCS(=O)(=O)N1c2ccc(OC3CN(C(=O)OC(C)(C)C)C3)cc2CC1c1ccc2ccc(C#N)cc2c1.
What is the InChIKey of tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]azetidine-1-carboxylate?
The InChIKey is WINWUTJSQDBASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-5-38(34,35)32-26-11-10-24(36-25-17-31(18-25)28(33)37-29(2,3)4)14-23(26)15-27(32)21-9-8-20-7-6-19(16-30)12-22(20)13-21/h6-14,25,27H,5,15,17-18H2,1-4H3.
What are the key properties of tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]azetidine-1-carboxylate?
tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]azetidine-1-carboxylate has a molecular weight of 533.65 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]azetidine-1-carboxylate is sourced from PubChem (CID 11512125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).