tert-butyl 4-[[6-chloro-2-(7-cyanonaphthalen-2-yl)-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate

C33H36ClN3O7S — CID 139880535

About tert-butyl 4-[[6-chloro-2-(7-cyanonaphthalen-2-yl)-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[6-chloro-2-(7-cyanonaphthalen-2-yl)-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate (PubChem CID 139880535) has the molecular formula C33H36ClN3O7S and a molecular weight of 654.19 g/mol. Its IUPAC name is tert-butyl 4-[[6-chloro-2-(7-cyanonaphthalen-2-yl)-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-chloro-2-(7-cyanonaphthalen-2-yl)-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate
• PubChem CID: 139880535
• Molecular Formula: C33H36ClN3O7S
• Molecular Weight: 654.19 g/mol
• Exact Mass: 653.20
• IUPAC Name: tert-butyl 4-[[6-chloro-2-(7-cyanonaphthalen-2-yl)-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate
• SMILES: CCOC(=O)CS(=O)(=O)N1c2cc(Cl)c(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2CC1c1ccc2ccc(C#N)cc2c1
• InChI: InChI=1S/C33H36ClN3O7S/c1-5-42-31(38)20-45(40,41)37-28(23-9-8-22-7-6-21(19-35)14-24(22)15-23)16-25-17-30(27(34)18-29(25)37)43-26-10-12-36(13-11-26)32(39)44-33(2,3)4/h6-9,14-15,17-18,26,28H,5,10-13,16,20H2,1-4H3
• InChIKey: RZNWFCMXNXYCRB-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 126.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.19
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-chloro-2-(7-cyanonaphthalen-2-yl)-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-chloro-2-(7-cyanonaphthalen-2-yl)-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate (CID 139880535) is tert-butyl 4-[[6-chloro-2-(7-cyanonaphthalen-2-yl)-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-chloro-2-(7-cyanonaphthalen-2-yl)-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-chloro-2-(7-cyanonaphthalen-2-yl)-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate is CCOC(=O)CS(=O)(=O)N1c2cc(Cl)c(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2CC1c1ccc2ccc(C#N)cc2c1.

What is the InChIKey of tert-butyl 4-[[6-chloro-2-(7-cyanonaphthalen-2-yl)-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate?

The InChIKey is RZNWFCMXNXYCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O7S/c1-5-42-31(38)20-45(40,41)37-28(23-9-8-22-7-6-21(19-35)14-24(22)15-23)16-25-17-30(27(34)18-29(25)37)43-26-10-12-36(13-11-26)32(39)44-33(2,3)4/h6-9,14-15,17-18,26,28H,5,10-13,16,20H2,1-4H3.

What are the key properties of tert-butyl 4-[[6-chloro-2-(7-cyanonaphthalen-2-yl)-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate?

tert-butyl 4-[[6-chloro-2-(7-cyanonaphthalen-2-yl)-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate has a molecular weight of 654.19 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-chloro-2-(7-cyanonaphthalen-2-yl)-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 139880535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).