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

C31H36ClN3O7S — CID 23658656

IUPACtert-butyl 4-[[6-chloro-2-[(E)-2-(3-cyanophenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate
SMILESCCOC(=O)CS(=O)(=O)N1c2cc(Cl)c(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2CC1/C=C/c1cccc(C#N)c1
InChIInChI=1S/C31H36ClN3O7S/c1-5-40-29(36)20-43(38,39)35-24(10-9-21-7-6-8-22(15-21)19-33)16-23-17-28(26(32)18-27(23)35)41-25-11-13-34(14-12-25)30(37)42-31(2,3)4/h6-10,15,17-18,24-25H,5,11-14,16,20H2,1-4H3/b10-9+
InChIKeyKYDNZQUPWMNMHE-MDZDMXLPSA-N
MW630.16 g/mol
LogP5.33
Rot. Bonds8

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

tert-butyl 4-[[6-chloro-2-[(E)-2-(3-cyanophenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate (PubChem CID 23658656) has the molecular formula C31H36ClN3O7S and a molecular weight of 630.16 g/mol. Its IUPAC name is tert-butyl 4-[[6-chloro-2-[(E)-2-(3-cyanophenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-chloro-2-[(E)-2-(3-cyanophenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate
PubChem CID23658656
Molecular FormulaC31H36ClN3O7S
Molecular Weight630.16 g/mol
Exact Mass629.20
IUPAC Nametert-butyl 4-[[6-chloro-2-[(E)-2-(3-cyanophenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate
SMILESCCOC(=O)CS(=O)(=O)N1c2cc(Cl)c(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2CC1/C=C/c1cccc(C#N)c1
InChIInChI=1S/C31H36ClN3O7S/c1-5-40-29(36)20-43(38,39)35-24(10-9-21-7-6-8-22(15-21)19-33)16-23-17-28(26(32)18-27(23)35)41-25-11-13-34(14-12-25)30(37)42-31(2,3)4/h6-10,15,17-18,24-25H,5,11-14,16,20H2,1-4H3/b10-9+
InChIKeyKYDNZQUPWMNMHE-MDZDMXLPSA-N
XLogP5.33
TPSA126.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.16
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[6-chloro-2-[(E)-2-(3-cyanophenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-chloro-2-[(E)-2-(3-cyanophenyl)ethenyl]-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-[(E)-2-(3-cyanophenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate (CID 23658656) is tert-butyl 4-[[6-chloro-2-[(E)-2-(3-cyanophenyl)ethenyl]-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-[(E)-2-(3-cyanophenyl)ethenyl]-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-[(E)-2-(3-cyanophenyl)ethenyl]-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)cc2CC1/C=C/c1cccc(C#N)c1.
What is the InChIKey of tert-butyl 4-[[6-chloro-2-[(E)-2-(3-cyanophenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate?
The InChIKey is KYDNZQUPWMNMHE-MDZDMXLPSA-N. The full InChI is InChI=1S/C31H36ClN3O7S/c1-5-40-29(36)20-43(38,39)35-24(10-9-21-7-6-8-22(15-21)19-33)16-23-17-28(26(32)18-27(23)35)41-25-11-13-34(14-12-25)30(37)42-31(2,3)4/h6-10,15,17-18,24-25H,5,11-14,16,20H2,1-4H3/b10-9+.
What are the key properties of tert-butyl 4-[[6-chloro-2-[(E)-2-(3-cyanophenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[6-chloro-2-[(E)-2-(3-cyanophenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate has a molecular weight of 630.16 g/mol, XLogP of 5.33, 8 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-[(E)-2-(3-cyanophenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 23658656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).