tert-butyl 4-[[(2R)-2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate

C31H35N3O5S — CID 11497775

IUPACtert-butyl 4-[[(2R)-2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate
SMILESCCS(=O)(=O)N1c2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2C[C@@H]1c1ccc2ccc(C#N)cc2c1
InChIInChI=1S/C31H35N3O5S/c1-5-40(36,37)34-28-11-10-27(38-26-12-14-33(15-13-26)30(35)39-31(2,3)4)18-25(28)19-29(34)23-9-8-22-7-6-21(20-32)16-24(22)17-23/h6-11,16-18,26,29H,5,12-15,19H2,1-4H3/t29-/m1/s1
InChIKeyBYURLSTYQOLAMW-GDLZYMKVSA-N
MW561.70 g/mol
LogP5.94
Rot. Bonds5

About tert-butyl 4-[[(2R)-2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[(2R)-2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate (PubChem CID 11497775) has the molecular formula C31H35N3O5S and a molecular weight of 561.70 g/mol. Its IUPAC name is tert-butyl 4-[[(2R)-2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2R)-2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate
PubChem CID11497775
Molecular FormulaC31H35N3O5S
Molecular Weight561.70 g/mol
Exact Mass561.23
IUPAC Nametert-butyl 4-[[(2R)-2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate
SMILESCCS(=O)(=O)N1c2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2C[C@@H]1c1ccc2ccc(C#N)cc2c1
InChIInChI=1S/C31H35N3O5S/c1-5-40(36,37)34-28-11-10-27(38-26-12-14-33(15-13-26)30(35)39-31(2,3)4)18-25(28)19-29(34)23-9-8-22-7-6-21(20-32)16-24(22)17-23/h6-11,16-18,26,29H,5,12-15,19H2,1-4H3/t29-/m1/s1
InChIKeyBYURLSTYQOLAMW-GDLZYMKVSA-N
XLogP5.94
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2R)-2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2R)-2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate (CID 11497775) is tert-butyl 4-[[(2R)-2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2R)-2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2R)-2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate is CCS(=O)(=O)N1c2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2C[C@@H]1c1ccc2ccc(C#N)cc2c1.
What is the InChIKey of tert-butyl 4-[[(2R)-2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate?
The InChIKey is BYURLSTYQOLAMW-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H35N3O5S/c1-5-40(36,37)34-28-11-10-27(38-26-12-14-33(15-13-26)30(35)39-31(2,3)4)18-25(28)19-29(34)23-9-8-22-7-6-21(20-32)16-24(22)17-23/h6-11,16-18,26,29H,5,12-15,19H2,1-4H3/t29-/m1/s1.
What are the key properties of tert-butyl 4-[[(2R)-2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[(2R)-2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate has a molecular weight of 561.70 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2R)-2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 11497775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).