tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate

C25H32N2O5S — CID 58017000

IUPACtert-butyl 4-[[1-(4-methylsulfonylphenyl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc3c2CCN3c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C25H32N2O5S/c1-25(2,3)32-24(28)26-15-12-19(13-16-26)31-23-7-5-6-22-21(23)14-17-27(22)18-8-10-20(11-9-18)33(4,29)30/h5-11,19H,12-17H2,1-4H3
InChIKeyOFTFVGGLZNKFEV-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.56
Rot. Bonds4

About tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate (PubChem CID 58017000) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(4-methylsulfonylphenyl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate
PubChem CID58017000
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Nametert-butyl 4-[[1-(4-methylsulfonylphenyl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc3c2CCN3c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C25H32N2O5S/c1-25(2,3)32-24(28)26-15-12-19(13-16-26)31-23-7-5-6-22-21(23)14-17-27(22)18-8-10-20(11-9-18)33(4,29)30/h5-11,19H,12-17H2,1-4H3
InChIKeyOFTFVGGLZNKFEV-UHFFFAOYSA-N
XLogP4.56
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylpropyl 4-[[1-(2-fluoro-4-methylsulfonylphenyl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate
CID 68843270
propan-2-yl 4-[[1-(5-methylsulfonylpyrimidin-2-yl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate
CID 58017007
tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57468354
tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate
CID 118429685
tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate
CID 155162949
tert-butyl 4-[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]oxy]piperidine-1-carboxylate
CID 58116596
tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 67449879
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 5-(1-methylpyrrolidin-3-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825950
tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate
CID 151888152
tert-butyl 4-quinolin-5-yloxypiperidine-1-carboxylate
CID 170614892
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]piperidin-1-yl]piperidine-1-carboxylate
CID 170450016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate (CID 58017000) is tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cccc3c2CCN3c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate?
The InChIKey is OFTFVGGLZNKFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-25(2,3)32-24(28)26-15-12-19(13-16-26)31-23-7-5-6-22-21(23)14-17-27(22)18-8-10-20(11-9-18)33(4,29)30/h5-11,19H,12-17H2,1-4H3.
What are the key properties of tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate has a molecular weight of 472.61 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 58017000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).