tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;1-(2-fluorophenyl)sulfonylindol-4-ol;2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;oxolane;hydrochloride

C65H78ClF3N6O15S3 — CID 159393081

IUPACtert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;1-(2-fluorophenyl)sulfonylindol-4-ol;2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;oxolane;hydrochloride
SMILESC1CCOC1.CN(CCO)C(=O)OC(C)(C)C.CN(CCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1F)C(=O)OC(C)(C)C.CNCCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1F.Cl.O=S(=O)(c1ccccc1F)n1ccc2c(O)cccc21
InChIInChI=1S/C22H25FN2O5S.C17H17FN2O3S.C14H10FNO3S.C8H17NO3.C4H8O.ClH/c1-22(2,3)30-21(26)24(4)14-15-29-19-10-7-9-18-16(19)12-13-25(18)31(27,28)20-11-6-5-8-17(20)23;1-19-10-12-23-16-7-4-6-15-13(16)9-11-20(15)24(21,22)17-8-3-2-5-14(17)18;15-11-4-1-2-7-14(11)20(18,19)16-9-8-10-12(16)5-3-6-13(10)17;1-8(2,3)12-7(11)9(4)5-6-10;1-2-4-5-3-1;/h5-13H,14-15H2,1-4H3;2-9,11,19H,10,12H2,1H3;1-9,17H;10H,5-6H2,1-4H3;1-4H2;1H
InChIKeyXJDCKXOVPKQXPY-UHFFFAOYSA-N
MW1372.01 g/mol
LogP11.67
Rot. Bonds16

About tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;1-(2-fluorophenyl)sulfonylindol-4-ol;2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;oxolane;hydrochloride

tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;1-(2-fluorophenyl)sulfonylindol-4-ol;2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;oxolane;hydrochloride (PubChem CID 159393081) has the molecular formula C65H78ClF3N6O15S3 and a molecular weight of 1372.01 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;1-(2-fluorophenyl)sulfonylindol-4-ol;2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;oxolane;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;1-(2-fluorophenyl)sulfonylindol-4-ol;2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;oxolane;hydrochloride
PubChem CID159393081
Molecular FormulaC65H78ClF3N6O15S3
Molecular Weight1372.01 g/mol
Exact Mass1370.43
IUPAC Nametert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;1-(2-fluorophenyl)sulfonylindol-4-ol;2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;oxolane;hydrochloride
SMILESC1CCOC1.CN(CCO)C(=O)OC(C)(C)C.CN(CCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1F)C(=O)OC(C)(C)C.CNCCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1F.Cl.O=S(=O)(c1ccccc1F)n1ccc2c(O)cccc21
InChIInChI=1S/C22H25FN2O5S.C17H17FN2O3S.C14H10FNO3S.C8H17NO3.C4H8O.ClH/c1-22(2,3)30-21(26)24(4)14-15-29-19-10-7-9-18-16(19)12-13-25(18)31(27,28)20-11-6-5-8-17(20)23;1-19-10-12-23-16-7-4-6-15-13(16)9-11-20(15)24(21,22)17-8-3-2-5-14(17)18;15-11-4-1-2-7-14(11)20(18,19)16-9-8-10-12(16)5-3-6-13(10)17;1-8(2,3)12-7(11)9(4)5-6-10;1-2-4-5-3-1;/h5-13H,14-15H2,1-4H3;2-9,11,19H,10,12H2,1H3;1-9,17H;10H,5-6H2,1-4H3;1-4H2;1H
InChIKeyXJDCKXOVPKQXPY-UHFFFAOYSA-N
XLogP11.67
TPSA256.47 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001372.01
LogP ≤ 511.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;1-(2-fluorophenyl)sulfonylindol-4-ol;2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;oxolane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[2-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]ethylamino]methyl]phenyl] N-ethyl-N-methylcarbamate
CID 164609469
Tert-butyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate
CID 164615124
Tert-butyl 3-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate
CID 164616796
tert-butyl (3S)-3-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate
CID 156600252
2-[1-(2-fluorobenzenesulfonyl)-1H-indol-4-yloxy]ethyl methylcarbamic acid tert-butyl ester
CID 11178391
2-[1-(3-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;2,2,2-trifluoroacetic acid
CID 23501233
2-[1-(2-Fluorophenyl)sulfonylindol-4-yl]oxyethyl-methylcarbamic acid
CID 23501291
4-[1-(benzenesulfonyl)-6-fluoro-4-methoxyindol-3-yl]-2-(1-benzyl-7-fluoro-4-phenylmethoxyindol-3-yl)-1-N,1-N,3-N,3-N-tetramethylbutane-1,3-diamine
CID 123151814
tert-butyl N-[2-(1H-indol-4-yloxy)ethyl]-N-methylcarbamate;dichloromethane;methane;2-methylbenzenesulfonyl chloride;N-methyl-2-[1-(2-methylphenyl)sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid
CID 157314520
CID 157853565
CID 157853565
N,N-dimethyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine;2-(1H-indol-4-yloxy)-N,N-dimethylethanamine;naphthalene-1-sulfonyl chloride;2,2,2-trifluoroacetic acid
CID 158180008
methane;methanol;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-hydroxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide;2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxy-1H-indol-3-yl)propan-2-yl]benzenesulfonamide
CID 158844132

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;1-(2-fluorophenyl)sulfonylindol-4-ol;2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;oxolane;hydrochloride?
The IUPAC name of tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;1-(2-fluorophenyl)sulfonylindol-4-ol;2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;oxolane;hydrochloride (CID 159393081) is tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;1-(2-fluorophenyl)sulfonylindol-4-ol;2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;oxolane;hydrochloride.
What is the SMILES notation for tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;1-(2-fluorophenyl)sulfonylindol-4-ol;2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;oxolane;hydrochloride?
The canonical SMILES for tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;1-(2-fluorophenyl)sulfonylindol-4-ol;2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;oxolane;hydrochloride is C1CCOC1.CN(CCO)C(=O)OC(C)(C)C.CN(CCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1F)C(=O)OC(C)(C)C.CNCCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1F.Cl.O=S(=O)(c1ccccc1F)n1ccc2c(O)cccc21.
What is the InChIKey of tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;1-(2-fluorophenyl)sulfonylindol-4-ol;2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;oxolane;hydrochloride?
The InChIKey is XJDCKXOVPKQXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5S.C17H17FN2O3S.C14H10FNO3S.C8H17NO3.C4H8O.ClH/c1-22(2,3)30-21(26)24(4)14-15-29-19-10-7-9-18-16(19)12-13-25(18)31(27,28)20-11-6-5-8-17(20)23;1-19-10-12-23-16-7-4-6-15-13(16)9-11-20(15)24(21,22)17-8-3-2-5-14(17)18;15-11-4-1-2-7-14(11)20(18,19)16-9-8-10-12(16)5-3-6-13(10)17;1-8(2,3)12-7(11)9(4)5-6-10;1-2-4-5-3-1;/h5-13H,14-15H2,1-4H3;2-9,11,19H,10,12H2,1H3;1-9,17H;10H,5-6H2,1-4H3;1-4H2;1H.
What are the key properties of tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;1-(2-fluorophenyl)sulfonylindol-4-ol;2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;oxolane;hydrochloride?
tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;1-(2-fluorophenyl)sulfonylindol-4-ol;2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;oxolane;hydrochloride has a molecular weight of 1372.01 g/mol, XLogP of 11.67, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxyethyl]-N-methylcarbamate;tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;1-(2-fluorophenyl)sulfonylindol-4-ol;2-[1-(2-fluorophenyl)sulfonylindol-4-yl]oxy-N-methylethanamine;oxolane;hydrochloride is sourced from PubChem (CID 159393081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).