tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]-4-hydroxypiperazin-4-ium-1-carboxylate;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(3-phenylsulfanyl-1H-indol-5-yl)piperazine-1-carboxylate

C69H82N9O11S3+ — CID 158983621

IUPACtert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]-4-hydroxypiperazin-4-ium-1-carboxylate;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(3-phenylsulfanyl-1H-indol-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3[nH]cc(S(=O)(=O)c4ccccc4)c3c2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]cc(Sc4ccccc4)c3c2)CC1.CC(C)(C)OC(=O)N1CC[N+](O)(c2ccc3[nH]cc(S(=O)(=O)c4ccccc4)c3c2)CC1
InChIInChI=1S/C23H28N3O5S.C23H27N3O4S.C23H27N3O2S/c1-23(2,3)31-22(27)25-11-13-26(28,14-12-25)17-9-10-20-19(15-17)21(16-24-20)32(29,30)18-7-5-4-6-8-18;1-23(2,3)30-22(27)26-13-11-25(12-14-26)17-9-10-20-19(15-17)21(16-24-20)31(28,29)18-7-5-4-6-8-18;1-23(2,3)28-22(27)26-13-11-25(12-14-26)17-9-10-20-19(15-17)21(16-24-20)29-18-7-5-4-6-8-18/h4-10,15-16,24,28H,11-14H2,1-3H3;4-10,15-16,24H,11-14H2,1-3H3;4-10,15-16,24H,11-14H2,1-3H3/q+1;;
InChIKeyLJFIEDJIVAGYFT-UHFFFAOYSA-N
MW1309.67 g/mol
LogP13.38
Rot. Bonds9

About tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]-4-hydroxypiperazin-4-ium-1-carboxylate;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(3-phenylsulfanyl-1H-indol-5-yl)piperazine-1-carboxylate

tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]-4-hydroxypiperazin-4-ium-1-carboxylate;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(3-phenylsulfanyl-1H-indol-5-yl)piperazine-1-carboxylate (PubChem CID 158983621) has the molecular formula C69H82N9O11S3+ and a molecular weight of 1309.67 g/mol. Its IUPAC name is tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]-4-hydroxypiperazin-4-ium-1-carboxylate;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(3-phenylsulfanyl-1H-indol-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]-4-hydroxypiperazin-4-ium-1-carboxylate;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(3-phenylsulfanyl-1H-indol-5-yl)piperazine-1-carboxylate
PubChem CID158983621
Molecular FormulaC69H82N9O11S3+
Molecular Weight1309.67 g/mol
Exact Mass1308.53
IUPAC Nametert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]-4-hydroxypiperazin-4-ium-1-carboxylate;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(3-phenylsulfanyl-1H-indol-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3[nH]cc(S(=O)(=O)c4ccccc4)c3c2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]cc(Sc4ccccc4)c3c2)CC1.CC(C)(C)OC(=O)N1CC[N+](O)(c2ccc3[nH]cc(S(=O)(=O)c4ccccc4)c3c2)CC1
InChIInChI=1S/C23H28N3O5S.C23H27N3O4S.C23H27N3O2S/c1-23(2,3)31-22(27)25-11-13-26(28,14-12-25)17-9-10-20-19(15-17)21(16-24-20)32(29,30)18-7-5-4-6-8-18;1-23(2,3)30-22(27)26-13-11-25(12-14-26)17-9-10-20-19(15-17)21(16-24-20)31(28,29)18-7-5-4-6-8-18;1-23(2,3)28-22(27)26-13-11-25(12-14-26)17-9-10-20-19(15-17)21(16-24-20)29-18-7-5-4-6-8-18/h4-10,15-16,24,28H,11-14H2,1-3H3;4-10,15-16,24H,11-14H2,1-3H3;4-10,15-16,24H,11-14H2,1-3H3/q+1;;
InChIKeyLJFIEDJIVAGYFT-UHFFFAOYSA-N
XLogP13.38
TPSA230.98 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.67
LogP ≤ 513.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_indol(1)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]-4-hydroxypiperazin-4-ium-1-carboxylate;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(3-phenylsulfanyl-1H-indol-5-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-7-yl]-4-hydroxypiperazin-4-ium-1-carboxylate
CID 60108781
4-(3-Benzenesulfonyl-1H-indol-5-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 60108784
tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]-4-hydroxypiperazin-4-ium-1-carboxylate
CID 60108796
3-(benzenesulfonyl)-5-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate
CID 157060387
3-(benzenesulfonyl)-2-methyl-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]piperazine-1-carboxylate
CID 157100934
3-(benzenesulfonyl)-7-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-7-yl]piperazine-1-carboxylate
CID 157204399
tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]-4-hydroxypiperazin-4-ium-1-carboxylate;tert-butyl 4-[3-(benzenesulfonyl)-2-methyl-1H-indol-7-yl]piperazine-1-carboxylate;tert-butyl 4-(2-methyl-3-phenylsulfanyl-1H-indol-7-yl)piperazine-1-carboxylate;molecular hydrogen
CID 157398679
4-acetamidobenzenesulfonyl chloride;tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-5-yl)piperazine-1-carboxylate;ethane;1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride
CID 157573404
benzenesulfonyl fluoride;2-(benzenesulfonyl)-1-methyl-4-piperazin-1-ylindole;tert-butyl 4-[2-(benzenesulfonyl)-1-methylindol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-4-yl)piperazine-1-carboxylate;tert-butyl 4-(1-methylindol-4-yl)piperazine-1-carboxylate
CID 157789595
tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(benzenesulfonyl)-1-methylindol-7-yl]piperazine-1-carboxylate
CID 157814647
benzenesulfonyl fluoride;2-(benzenesulfonyl)-4-piperidin-4-yl-1H-indole;tert-butyl 2-(benzenesulfonyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate;tert-butyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate
CID 157950821
4-acetamidobenzenesulfonyl chloride;5-(4-tert-butylpiperazin-1-yl)-1H-indole;N-[4-[5-(4-tert-butylpiperazin-1-yl)indol-1-yl]sulfonylphenyl]acetamide;bis(carbon dioxide);1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride
CID 159446639

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]-4-hydroxypiperazin-4-ium-1-carboxylate;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(3-phenylsulfanyl-1H-indol-5-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]-4-hydroxypiperazin-4-ium-1-carboxylate;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(3-phenylsulfanyl-1H-indol-5-yl)piperazine-1-carboxylate (CID 158983621) is tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]-4-hydroxypiperazin-4-ium-1-carboxylate;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(3-phenylsulfanyl-1H-indol-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]-4-hydroxypiperazin-4-ium-1-carboxylate;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(3-phenylsulfanyl-1H-indol-5-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]-4-hydroxypiperazin-4-ium-1-carboxylate;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(3-phenylsulfanyl-1H-indol-5-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]cc(S(=O)(=O)c4ccccc4)c3c2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]cc(Sc4ccccc4)c3c2)CC1.CC(C)(C)OC(=O)N1CC[N+](O)(c2ccc3[nH]cc(S(=O)(=O)c4ccccc4)c3c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]-4-hydroxypiperazin-4-ium-1-carboxylate;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(3-phenylsulfanyl-1H-indol-5-yl)piperazine-1-carboxylate?
The InChIKey is LJFIEDJIVAGYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N3O5S.C23H27N3O4S.C23H27N3O2S/c1-23(2,3)31-22(27)25-11-13-26(28,14-12-25)17-9-10-20-19(15-17)21(16-24-20)32(29,30)18-7-5-4-6-8-18;1-23(2,3)30-22(27)26-13-11-25(12-14-26)17-9-10-20-19(15-17)21(16-24-20)31(28,29)18-7-5-4-6-8-18;1-23(2,3)28-22(27)26-13-11-25(12-14-26)17-9-10-20-19(15-17)21(16-24-20)29-18-7-5-4-6-8-18/h4-10,15-16,24,28H,11-14H2,1-3H3;4-10,15-16,24H,11-14H2,1-3H3;4-10,15-16,24H,11-14H2,1-3H3/q+1;;.
What are the key properties of tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]-4-hydroxypiperazin-4-ium-1-carboxylate;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(3-phenylsulfanyl-1H-indol-5-yl)piperazine-1-carboxylate?
tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]-4-hydroxypiperazin-4-ium-1-carboxylate;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(3-phenylsulfanyl-1H-indol-5-yl)piperazine-1-carboxylate has a molecular weight of 1309.67 g/mol, XLogP of 13.38, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]-4-hydroxypiperazin-4-ium-1-carboxylate;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(3-phenylsulfanyl-1H-indol-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 158983621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).