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

C30H33N3O5S — CID 11613659

IUPACtert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]pyrrolidine-1-carboxylate
SMILESCCS(=O)(=O)N1c2ccc(OC3CCN(C(=O)OC(C)(C)C)C3)cc2CC1c1ccc2ccc(C#N)cc2c1
InChIInChI=1S/C30H33N3O5S/c1-5-39(35,36)33-27-11-10-25(37-26-12-13-32(19-26)29(34)38-30(2,3)4)16-24(27)17-28(33)22-9-8-21-7-6-20(18-31)14-23(21)15-22/h6-11,14-16,26,28H,5,12-13,17,19H2,1-4H3
InChIKeyILCWKJQWYSHIFV-UHFFFAOYSA-N
MW547.68 g/mol
LogP5.55
Rot. Bonds5

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

tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]pyrrolidine-1-carboxylate (PubChem CID 11613659) has the molecular formula C30H33N3O5S and a molecular weight of 547.68 g/mol. Its IUPAC name is tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]pyrrolidine-1-carboxylate
PubChem CID11613659
Molecular FormulaC30H33N3O5S
Molecular Weight547.68 g/mol
Exact Mass547.21
IUPAC Nametert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]pyrrolidine-1-carboxylate
SMILESCCS(=O)(=O)N1c2ccc(OC3CCN(C(=O)OC(C)(C)C)C3)cc2CC1c1ccc2ccc(C#N)cc2c1
InChIInChI=1S/C30H33N3O5S/c1-5-39(35,36)33-27-11-10-25(37-26-12-13-32(19-26)29(34)38-30(2,3)4)16-24(27)17-28(33)22-9-8-21-7-6-20(18-31)14-23(21)15-22/h6-11,14-16,26,28H,5,12-13,17,19H2,1-4H3
InChIKeyILCWKJQWYSHIFV-UHFFFAOYSA-N
XLogP5.55
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]pyrrolidine-1-carboxylate (CID 11613659) is tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]pyrrolidine-1-carboxylate is CCS(=O)(=O)N1c2ccc(OC3CCN(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]pyrrolidine-1-carboxylate?
The InChIKey is ILCWKJQWYSHIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5S/c1-5-39(35,36)33-27-11-10-25(37-26-12-13-32(19-26)29(34)38-30(2,3)4)16-24(27)17-28(33)22-9-8-21-7-6-20(18-31)14-23(21)15-22/h6-11,14-16,26,28H,5,12-13,17,19H2,1-4H3.
What are the key properties of tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]pyrrolidine-1-carboxylate has a molecular weight of 547.68 g/mol, XLogP of 5.55, 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]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11613659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).