2-(benzenesulfonyl)-7-piperidin-4-yl-1H-indole;tert-butyl 2-(benzenesulfonyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate

C48H56N4O8S2 — CID 158234979

IUPAC2-(benzenesulfonyl)-7-piperidin-4-yl-1H-indole;tert-butyl 2-(benzenesulfonyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc3cc(S(=O)(=O)c4ccccc4)n(C(=O)OC(C)(C)C)c23)CC1.O=S(=O)(c1ccccc1)c1cc2cccc(C3CCNCC3)c2[nH]1
InChIInChI=1S/C29H36N2O6S.C19H20N2O2S/c1-28(2,3)36-26(32)30-17-15-20(16-18-30)23-14-10-11-21-19-24(38(34,35)22-12-8-7-9-13-22)31(25(21)23)27(33)37-29(4,5)6;22-24(23,16-6-2-1-3-7-16)18-13-15-5-4-8-17(19(15)21-18)14-9-11-20-12-10-14/h7-14,19-20H,15-18H2,1-6H3;1-8,13-14,20-21H,9-12H2
InChIKeyGEVTVJWFZLOAFZ-UHFFFAOYSA-N
MW881.13 g/mol
LogP9.84
Rot. Bonds6

About 2-(benzenesulfonyl)-7-piperidin-4-yl-1H-indole;tert-butyl 2-(benzenesulfonyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate

2-(benzenesulfonyl)-7-piperidin-4-yl-1H-indole;tert-butyl 2-(benzenesulfonyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate (PubChem CID 158234979) has the molecular formula C48H56N4O8S2 and a molecular weight of 881.13 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-7-piperidin-4-yl-1H-indole;tert-butyl 2-(benzenesulfonyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate.

Molecular Properties

Compound Name2-(benzenesulfonyl)-7-piperidin-4-yl-1H-indole;tert-butyl 2-(benzenesulfonyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate
PubChem CID158234979
Molecular FormulaC48H56N4O8S2
Molecular Weight881.13 g/mol
Exact Mass880.35
IUPAC Name2-(benzenesulfonyl)-7-piperidin-4-yl-1H-indole;tert-butyl 2-(benzenesulfonyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc3cc(S(=O)(=O)c4ccccc4)n(C(=O)OC(C)(C)C)c23)CC1.O=S(=O)(c1ccccc1)c1cc2cccc(C3CCNCC3)c2[nH]1
InChIInChI=1S/C29H36N2O6S.C19H20N2O2S/c1-28(2,3)36-26(32)30-17-15-20(16-18-30)23-14-10-11-21-19-24(38(34,35)22-12-8-7-9-13-22)31(25(21)23)27(33)37-29(4,5)6;22-24(23,16-6-2-1-3-7-16)18-13-15-5-4-8-17(19(15)21-18)14-9-11-20-12-10-14/h7-14,19-20H,15-18H2,1-6H3;1-8,13-14,20-21H,9-12H2
InChIKeyGEVTVJWFZLOAFZ-UHFFFAOYSA-N
XLogP9.84
TPSA156.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.13
LogP ≤ 59.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-7-piperidin-4-yl-1H-indole;tert-butyl 2-(benzenesulfonyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate?
The IUPAC name of 2-(benzenesulfonyl)-7-piperidin-4-yl-1H-indole;tert-butyl 2-(benzenesulfonyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate (CID 158234979) is 2-(benzenesulfonyl)-7-piperidin-4-yl-1H-indole;tert-butyl 2-(benzenesulfonyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate.
What is the SMILES notation for 2-(benzenesulfonyl)-7-piperidin-4-yl-1H-indole;tert-butyl 2-(benzenesulfonyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate?
The canonical SMILES for 2-(benzenesulfonyl)-7-piperidin-4-yl-1H-indole;tert-butyl 2-(benzenesulfonyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc3cc(S(=O)(=O)c4ccccc4)n(C(=O)OC(C)(C)C)c23)CC1.O=S(=O)(c1ccccc1)c1cc2cccc(C3CCNCC3)c2[nH]1.
What is the InChIKey of 2-(benzenesulfonyl)-7-piperidin-4-yl-1H-indole;tert-butyl 2-(benzenesulfonyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate?
The InChIKey is GEVTVJWFZLOAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O6S.C19H20N2O2S/c1-28(2,3)36-26(32)30-17-15-20(16-18-30)23-14-10-11-21-19-24(38(34,35)22-12-8-7-9-13-22)31(25(21)23)27(33)37-29(4,5)6;22-24(23,16-6-2-1-3-7-16)18-13-15-5-4-8-17(19(15)21-18)14-9-11-20-12-10-14/h7-14,19-20H,15-18H2,1-6H3;1-8,13-14,20-21H,9-12H2.
What are the key properties of 2-(benzenesulfonyl)-7-piperidin-4-yl-1H-indole;tert-butyl 2-(benzenesulfonyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate?
2-(benzenesulfonyl)-7-piperidin-4-yl-1H-indole;tert-butyl 2-(benzenesulfonyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate has a molecular weight of 881.13 g/mol, XLogP of 9.84, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-7-piperidin-4-yl-1H-indole;tert-butyl 2-(benzenesulfonyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate is sourced from PubChem (CID 158234979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).