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

C72H90N9O11S3+ — CID 157398679

IUPACtert-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
SMILESCc1[nH]c2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc2c1S(=O)(=O)c1ccccc1.Cc1[nH]c2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc2c1Sc1ccccc1.Cc1[nH]c2c([N+]3(O)CCN(C(=O)OC(C)(C)C)CC3)cccc2c1S(=O)(=O)c1ccccc1.[H][H]
InChIInChI=1S/C24H30N3O5S.C24H29N3O4S.C24H29N3O2S.H2/c1-17-22(33(30,31)18-9-6-5-7-10-18)19-11-8-12-20(21(19)25-17)27(29)15-13-26(14-16-27)23(28)32-24(2,3)4;1-17-22(32(29,30)18-9-6-5-7-10-18)19-11-8-12-20(21(19)25-17)26-13-15-27(16-14-26)23(28)31-24(2,3)4;1-17-22(30-18-9-6-5-7-10-18)19-11-8-12-20(21(19)25-17)26-13-15-27(16-14-26)23(28)29-24(2,3)4;/h5-12,25,29H,13-16H2,1-4H3;5-12,25H,13-16H2,1-4H3;5-12,25H,13-16H2,1-4H3;1H/q+1;;;
InChIKeyMYLVBVQYHNRTDL-UHFFFAOYSA-N
MW1353.76 g/mol
LogP14.55
Rot. Bonds9

About 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

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 (PubChem CID 157398679) has the molecular formula C72H90N9O11S3+ and a molecular weight of 1353.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157398679
Molecular FormulaC72H90N9O11S3+
Molecular Weight1353.76 g/mol
Exact Mass1352.59
IUPAC Nametert-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
SMILESCc1[nH]c2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc2c1S(=O)(=O)c1ccccc1.Cc1[nH]c2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc2c1Sc1ccccc1.Cc1[nH]c2c([N+]3(O)CCN(C(=O)OC(C)(C)C)CC3)cccc2c1S(=O)(=O)c1ccccc1.[H][H]
InChIInChI=1S/C24H30N3O5S.C24H29N3O4S.C24H29N3O2S.H2/c1-17-22(33(30,31)18-9-6-5-7-10-18)19-11-8-12-20(21(19)25-17)27(29)15-13-26(14-16-27)23(28)32-24(2,3)4;1-17-22(32(29,30)18-9-6-5-7-10-18)19-11-8-12-20(21(19)25-17)26-13-15-27(16-14-26)23(28)31-24(2,3)4;1-17-22(30-18-9-6-5-7-10-18)19-11-8-12-20(21(19)25-17)26-13-15-27(16-14-26)23(28)29-24(2,3)4;/h5-12,25,29H,13-16H2,1-4H3;5-12,25H,13-16H2,1-4H3;5-12,25H,13-16H2,1-4H3;1H/q+1;;;
InChIKeyMYLVBVQYHNRTDL-UHFFFAOYSA-N
XLogP14.55
TPSA230.98 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001353.76
LogP ≤ 514.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]c2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc2c1S(=O)(=O)c1ccccc1.Cc1[nH]c2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc2c1Sc1ccccc1.Cc1[nH]c2c([N+]3(O)CCN(C(=O)OC(C)(C)C)CC3)cccc2c1S(=O)(=O)c1ccccc1.[H][H].
What is the InChIKey of 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?
The InChIKey is MYLVBVQYHNRTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N3O5S.C24H29N3O4S.C24H29N3O2S.H2/c1-17-22(33(30,31)18-9-6-5-7-10-18)19-11-8-12-20(21(19)25-17)27(29)15-13-26(14-16-27)23(28)32-24(2,3)4;1-17-22(32(29,30)18-9-6-5-7-10-18)19-11-8-12-20(21(19)25-17)26-13-15-27(16-14-26)23(28)31-24(2,3)4;1-17-22(30-18-9-6-5-7-10-18)19-11-8-12-20(21(19)25-17)26-13-15-27(16-14-26)23(28)29-24(2,3)4;/h5-12,25,29H,13-16H2,1-4H3;5-12,25H,13-16H2,1-4H3;5-12,25H,13-16H2,1-4H3;1H/q+1;;;.
What are the key properties of 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?
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 has a molecular weight of 1353.76 g/mol, XLogP of 14.55, 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)-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 is sourced from PubChem (CID 157398679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).