tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;methanesulfonyl chloride

C51H64ClN5O8S2 — CID 157202819

IUPACtert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;methanesulfonyl chloride
SMILESCC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(CS(C)(=O)=O)c3)C2)c2ccccc21.CC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(N)c3)C2)c2ccccc21.CS(=O)(=O)Cl
InChIInChI=1S/C26H32N2O4S.C24H29N3O2.CH3ClO2S/c1-26(2,3)32-25(29)28-17-22(23-10-5-6-11-24(23)28)16-27-13-12-21(15-27)20-9-7-8-19(14-20)18-33(4,30)31;1-24(2,3)29-23(28)27-16-19(21-9-4-5-10-22(21)27)15-26-12-11-18(14-26)17-7-6-8-20(25)13-17;1-5(2,3)4/h5-11,14,17,21H,12-13,15-16,18H2,1-4H3;4-10,13,16,18H,11-12,14-15,25H2,1-3H3;1H3
InChIKeyAQZOOQFBHXEAKN-UHFFFAOYSA-N
MW974.69 g/mol
LogP10.14
Rot. Bonds8

About tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;methanesulfonyl chloride

tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;methanesulfonyl chloride (PubChem CID 157202819) has the molecular formula C51H64ClN5O8S2 and a molecular weight of 974.69 g/mol. Its IUPAC name is tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;methanesulfonyl chloride.

Molecular Properties

Compound Nametert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;methanesulfonyl chloride
PubChem CID157202819
Molecular FormulaC51H64ClN5O8S2
Molecular Weight974.69 g/mol
Exact Mass973.39
IUPAC Nametert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;methanesulfonyl chloride
SMILESCC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(CS(C)(=O)=O)c3)C2)c2ccccc21.CC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(N)c3)C2)c2ccccc21.CS(=O)(=O)Cl
InChIInChI=1S/C26H32N2O4S.C24H29N3O2.CH3ClO2S/c1-26(2,3)32-25(29)28-17-22(23-10-5-6-11-24(23)28)16-27-13-12-21(15-27)20-9-7-8-19(14-20)18-33(4,30)31;1-24(2,3)29-23(28)27-16-19(21-9-4-5-10-22(21)27)15-26-12-11-18(14-26)17-7-6-8-20(25)13-17;1-5(2,3)4/h5-11,14,17,21H,12-13,15-16,18H2,1-4H3;4-10,13,16,18H,11-12,14-15,25H2,1-3H3;1H3
InChIKeyAQZOOQFBHXEAKN-UHFFFAOYSA-N
XLogP10.14
TPSA163.24 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.69
LogP ≤ 510.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
CID 146816697
tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole
CID 158779543
Tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;2,2,2-trifluoroethanesulfonyl chloride
CID 162079725
Tert-butyl 3-[1-(4-methylphenyl)sulfonyl-2-[1-[4-[4-[2-(4-methylphenyl)sulfonyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]triazol-1-yl]butyl]triazol-4-yl]ethyl]indole-1-carboxylate
CID 101490580
Tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
CID 158779545
2-[5-(benzenesulfonyl)-1-methylindol-3-yl]ethanamine;tert-butyl N-[2-[5-(benzenesulfonyl)-1-methylindol-3-yl]ethyl]carbamate;hydrochloride
CID 69828925
2-[5-(benzenesulfonyl)-1-methylindol-3-yl]ethanamine;tert-butyl N-[5-(benzenesulfonyl)-1-methylindol-3-yl]-N-ethylcarbamate;hydrochloride
CID 69828926
tert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate;N-ethyl-4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexan-1-amine
CID 123607031
Tert-butyl 3-[[3-[3-(ethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
CID 155250792
Tert-butyl 3-[[3-[3-(methanesulfonamido)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
CID 155250811
Tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
CID 155250823
tert-butyl N-[1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-yl]carbamate;(2R,6S)-2,6-dimethyl-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]morpholine;1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyrrolidin-3-amine;tris(propane-2-sulfinate);1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole
CID 157539285

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;methanesulfonyl chloride?
The IUPAC name of tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;methanesulfonyl chloride (CID 157202819) is tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;methanesulfonyl chloride.
What is the SMILES notation for tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;methanesulfonyl chloride?
The canonical SMILES for tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;methanesulfonyl chloride is CC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(CS(C)(=O)=O)c3)C2)c2ccccc21.CC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(N)c3)C2)c2ccccc21.CS(=O)(=O)Cl.
What is the InChIKey of tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;methanesulfonyl chloride?
The InChIKey is AQZOOQFBHXEAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S.C24H29N3O2.CH3ClO2S/c1-26(2,3)32-25(29)28-17-22(23-10-5-6-11-24(23)28)16-27-13-12-21(15-27)20-9-7-8-19(14-20)18-33(4,30)31;1-24(2,3)29-23(28)27-16-19(21-9-4-5-10-22(21)27)15-26-12-11-18(14-26)17-7-6-8-20(25)13-17;1-5(2,3)4/h5-11,14,17,21H,12-13,15-16,18H2,1-4H3;4-10,13,16,18H,11-12,14-15,25H2,1-3H3;1H3.
What are the key properties of tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;methanesulfonyl chloride?
tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;methanesulfonyl chloride has a molecular weight of 974.69 g/mol, XLogP of 10.14, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;methanesulfonyl chloride is sourced from PubChem (CID 157202819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).