tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole

C49H60N4O6S2 — CID 160776382

IUPACtert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole
SMILESCCS(=O)(=O)Cc1cccc(C2CCN(Cc3c[nH]c4ccccc34)C2)c1.CCS(=O)(=O)Cc1cccc(C2CCN(Cc3cn(C(=O)OC(C)(C)C)c4ccccc34)C2)c1
InChIInChI=1S/C27H34N2O4S.C22H26N2O2S/c1-5-34(31,32)19-20-9-8-10-21(15-20)22-13-14-28(16-22)17-23-18-29(26(30)33-27(2,3)4)25-12-7-6-11-24(23)25;1-2-27(25,26)16-17-6-5-7-18(12-17)19-10-11-24(14-19)15-20-13-23-22-9-4-3-8-21(20)22/h6-12,15,18,22H,5,13-14,16-17,19H2,1-4H3;3-9,12-13,19,23H,2,10-11,14-16H2,1H3
InChIKeyRZZPTGYBURBUCR-UHFFFAOYSA-N
MW865.18 g/mol
LogP9.44
Rot. Bonds12

About tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole

tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole (PubChem CID 160776382) has the molecular formula C49H60N4O6S2 and a molecular weight of 865.18 g/mol. Its IUPAC name is tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Nametert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole
PubChem CID160776382
Molecular FormulaC49H60N4O6S2
Molecular Weight865.18 g/mol
Exact Mass864.40
IUPAC Nametert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole
SMILESCCS(=O)(=O)Cc1cccc(C2CCN(Cc3c[nH]c4ccccc34)C2)c1.CCS(=O)(=O)Cc1cccc(C2CCN(Cc3cn(C(=O)OC(C)(C)C)c4ccccc34)C2)c1
InChIInChI=1S/C27H34N2O4S.C22H26N2O2S/c1-5-34(31,32)19-20-9-8-10-21(15-20)22-13-14-28(16-22)17-23-18-29(26(30)33-27(2,3)4)25-12-7-6-11-24(23)25;1-2-27(25,26)16-17-6-5-7-18(12-17)19-10-11-24(14-19)15-20-13-23-22-9-4-3-8-21(20)22/h6-12,15,18,22H,5,13-14,16-17,19H2,1-4H3;3-9,12-13,19,23H,2,10-11,14-16H2,1H3
InChIKeyRZZPTGYBURBUCR-UHFFFAOYSA-N
XLogP9.44
TPSA121.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.18
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole?
The IUPAC name of tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole (CID 160776382) is tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole.
What is the SMILES notation for tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole?
The canonical SMILES for tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole is CCS(=O)(=O)Cc1cccc(C2CCN(Cc3c[nH]c4ccccc34)C2)c1.CCS(=O)(=O)Cc1cccc(C2CCN(Cc3cn(C(=O)OC(C)(C)C)c4ccccc34)C2)c1.
What is the InChIKey of tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole?
The InChIKey is RZZPTGYBURBUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4S.C22H26N2O2S/c1-5-34(31,32)19-20-9-8-10-21(15-20)22-13-14-28(16-22)17-23-18-29(26(30)33-27(2,3)4)25-12-7-6-11-24(23)25;1-2-27(25,26)16-17-6-5-7-18(12-17)19-10-11-24(14-19)15-20-13-23-22-9-4-3-8-21(20)22/h6-12,15,18,22H,5,13-14,16-17,19H2,1-4H3;3-9,12-13,19,23H,2,10-11,14-16H2,1H3.
What are the key properties of tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole?
tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole has a molecular weight of 865.18 g/mol, XLogP of 9.44, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(ethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 160776382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).