3-(chloromethyl)-1-(4-methylphenyl)sulfonylindole;2-(1H-indol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one

C92H94ClN15O7S2 — CID 161442972

IUPAC3-(chloromethyl)-1-(4-methylphenyl)sulfonylindole;2-(1H-indol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1ccc(S(=O)(=O)n2cc(CCl)c3ccccc32)cc1.Cc1ccc(S(=O)(=O)n2cc(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)c3ccccc32)cc1.O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2.O=C1NCCCC12CCN(c1cnc3ccccc3n1)CC2
InChIInChI=1S/C33H33N5O3S.C26H27N5O.C17H20N4O.C16H14ClNO2S/c1-24-11-13-26(14-12-24)42(40,41)38-23-25(27-7-2-5-10-30(27)38)22-37-18-6-15-33(32(37)39)16-19-36(20-17-33)31-21-34-28-8-3-4-9-29(28)35-31;32-25-26(10-5-13-31(25)18-19-16-27-21-7-2-1-6-20(19)21)11-14-30(15-12-26)24-17-28-22-8-3-4-9-23(22)29-24;22-16-17(6-3-9-18-16)7-10-21(11-8-17)15-12-19-13-4-1-2-5-14(13)20-15;1-12-6-8-14(9-7-12)21(19,20)18-11-13(10-17)15-4-2-3-5-16(15)18/h2-5,7-14,21,23H,6,15-20,22H2,1H3;1-4,6-9,16-17,27H,5,10-15,18H2;1-2,4-5,12H,3,6-11H2,(H,18,22);2-9,11H,10H2,1H3
InChIKeyVZNHSUPKDCRLNC-UHFFFAOYSA-N
MW1621.45 g/mol
LogP16.11
Rot. Bonds12

About 3-(chloromethyl)-1-(4-methylphenyl)sulfonylindole;2-(1H-indol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one

3-(chloromethyl)-1-(4-methylphenyl)sulfonylindole;2-(1H-indol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 161442972) has the molecular formula C92H94ClN15O7S2 and a molecular weight of 1621.45 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(4-methylphenyl)sulfonylindole;2-(1H-indol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name3-(chloromethyl)-1-(4-methylphenyl)sulfonylindole;2-(1H-indol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID161442972
Molecular FormulaC92H94ClN15O7S2
Molecular Weight1621.45 g/mol
Exact Mass1619.66
IUPAC Name3-(chloromethyl)-1-(4-methylphenyl)sulfonylindole;2-(1H-indol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1ccc(S(=O)(=O)n2cc(CCl)c3ccccc32)cc1.Cc1ccc(S(=O)(=O)n2cc(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)c3ccccc32)cc1.O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2.O=C1NCCCC12CCN(c1cnc3ccccc3n1)CC2
InChIInChI=1S/C33H33N5O3S.C26H27N5O.C17H20N4O.C16H14ClNO2S/c1-24-11-13-26(14-12-24)42(40,41)38-23-25(27-7-2-5-10-30(27)38)22-37-18-6-15-33(32(37)39)16-19-36(20-17-33)31-21-34-28-8-3-4-9-29(28)35-31;32-25-26(10-5-13-31(25)18-19-16-27-21-7-2-1-6-20(19)21)11-14-30(15-12-26)24-17-28-22-8-3-4-9-23(22)29-24;22-16-17(6-3-9-18-16)7-10-21(11-8-17)15-12-19-13-4-1-2-5-14(13)20-15;1-12-6-8-14(9-7-12)21(19,20)18-11-13(10-17)15-4-2-3-5-16(15)18/h2-5,7-14,21,23H,6,15-20,22H2,1H3;1-4,6-9,16-17,27H,5,10-15,18H2;1-2,4-5,12H,3,6-11H2,(H,18,22);2-9,11H,10H2,1H3
InChIKeyVZNHSUPKDCRLNC-UHFFFAOYSA-N
XLogP16.11
TPSA250.71 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001621.45
LogP ≤ 516.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-1-(4-methylphenyl)sulfonylindole;2-(1H-indol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one with MolForge

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Related Compounds

2-[[1-(4-Methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
CID 70905284
2-[[1-(4-Methylphenyl)sulfonylindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
CID 89796329
2-bromo-6-methylpyridine;2-(1H-indol-3-ylmethyl)-9-(6-methyl-2-pyridinyl)-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-(6-methyl-2-pyridinyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 157152932
3-chlorobenzonitrile;2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-[2-(1H-indol-3-ylmethyl)-1-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 157637547
tert-butyl 1-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-2-oxo-1,9-diazaspiro[5.5]undecane-9-carboxylate;2-chloroquinoxaline;1-(1H-indol-4-ylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one;1-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-1,9-diazaspiro[5.5]undecan-2-one;1-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one
CID 157756439
tert-butyl 4-amino-4-prop-2-enylpiperidine-1-carboxylate;tert-butyl 4-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]-4-prop-2-enylpiperidine-1-carboxylate;1-(1H-indol-3-ylmethyl)-9-(6-methylpyrazin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one;1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 157925457
tert-butyl 4-amino-4-prop-2-enylpiperidine-1-carboxylate;tert-butyl 4-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]-4-prop-2-enylpiperidine-1-carboxylate;1-(1H-indol-3-ylmethyl)-9-(6-methylpyrazin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one;methane;1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 159986277
(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(6-morpholin-4-yl-3-pyridinyl)propanamide
CID 160068109
N-(1H-benzimidazol-2-ylmethyl)-N-benzyl-4-[(benzylamino)methyl]benzenesulfonamide;N-(1H-benzimidazol-2-ylmethyl)-4-[(pyridin-2-ylmethylamino)methyl]-N-quinolin-8-ylbenzenesulfonamide;4-(1H-benzimidazol-2-ylmethylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide;N,N-dibenzyl-4-[(benzylamino)methyl]benzenesulfonamide;N,N-dibenzyl-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide;methane;4-[(pyridin-2-ylmethylamino)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide
CID 160334031
4-(aminomethyl)-N-(1H-benzimidazol-2-ylmethyl)-N-benzylbenzenesulfonamide;N-(1H-benzimidazol-2-ylmethyl)-4-[(benzylamino)methyl]-N-(1-phenylethyl)benzenesulfonamide;N-(1H-benzimidazol-2-ylmethyl)-4-[(pyridin-2-ylmethylamino)methyl]-N-(5,6,7,8-tetrahydroquinolin-8-yl)benzenesulfonamide;N,N-dibenzyl-4-[[(3-methyl-2-pyridinyl)methylamino]methyl]benzenesulfonamide;methane;N-(pyridin-2-ylmethyl)-4-(5,6,7,8-tetrahydroquinolin-8-ylsulfamoyl)benzamide
CID 161064155
2-chloropyridine-4-carbonitrile;2-(1H-indol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one;2-[2-(1H-indol-3-ylmethyl)-1-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-4-carbonitrile;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 161278043
tert-butyl 4-amino-4-prop-2-enylpiperidine-1-carboxylate;tert-butyl 4-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]-4-prop-2-enylpiperidine-1-carboxylate;1-(1H-indol-3-ylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one;1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 161665489

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-(4-methylphenyl)sulfonylindole;2-(1H-indol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 3-(chloromethyl)-1-(4-methylphenyl)sulfonylindole;2-(1H-indol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (CID 161442972) is 3-(chloromethyl)-1-(4-methylphenyl)sulfonylindole;2-(1H-indol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 3-(chloromethyl)-1-(4-methylphenyl)sulfonylindole;2-(1H-indol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 3-(chloromethyl)-1-(4-methylphenyl)sulfonylindole;2-(1H-indol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is Cc1ccc(S(=O)(=O)n2cc(CCl)c3ccccc32)cc1.Cc1ccc(S(=O)(=O)n2cc(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)c3ccccc32)cc1.O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2.O=C1NCCCC12CCN(c1cnc3ccccc3n1)CC2.
What is the InChIKey of 3-(chloromethyl)-1-(4-methylphenyl)sulfonylindole;2-(1H-indol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is VZNHSUPKDCRLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O3S.C26H27N5O.C17H20N4O.C16H14ClNO2S/c1-24-11-13-26(14-12-24)42(40,41)38-23-25(27-7-2-5-10-30(27)38)22-37-18-6-15-33(32(37)39)16-19-36(20-17-33)31-21-34-28-8-3-4-9-29(28)35-31;32-25-26(10-5-13-31(25)18-19-16-27-21-7-2-1-6-20(19)21)11-14-30(15-12-26)24-17-28-22-8-3-4-9-23(22)29-24;22-16-17(6-3-9-18-16)7-10-21(11-8-17)15-12-19-13-4-1-2-5-14(13)20-15;1-12-6-8-14(9-7-12)21(19,20)18-11-13(10-17)15-4-2-3-5-16(15)18/h2-5,7-14,21,23H,6,15-20,22H2,1H3;1-4,6-9,16-17,27H,5,10-15,18H2;1-2,4-5,12H,3,6-11H2,(H,18,22);2-9,11H,10H2,1H3.
What are the key properties of 3-(chloromethyl)-1-(4-methylphenyl)sulfonylindole;2-(1H-indol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
3-(chloromethyl)-1-(4-methylphenyl)sulfonylindole;2-(1H-indol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 1621.45 g/mol, XLogP of 16.11, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-(4-methylphenyl)sulfonylindole;2-(1H-indol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one;9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 161442972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).