tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole

C53H56N4O6S4 — CID 159106369

IUPACtert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole
SMILESCC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(CS(=O)(=O)c4cccs4)c3)C2)c2ccccc21.O=S(=O)(Cc1cccc(C2CCN(Cc3c[nH]c4ccccc34)C2)c1)c1cccs1
InChIInChI=1S/C29H32N2O4S2.C24H24N2O2S2/c1-29(2,3)35-28(32)31-19-24(25-10-4-5-11-26(25)31)18-30-14-13-23(17-30)22-9-6-8-21(16-22)20-37(33,34)27-12-7-15-36-27;27-30(28,24-9-4-12-29-24)17-18-5-3-6-19(13-18)20-10-11-26(15-20)16-21-14-25-23-8-2-1-7-22(21)23/h4-12,15-16,19,23H,13-14,17-18,20H2,1-3H3;1-9,12-14,20,25H,10-11,15-17H2
InChIKeyKDYBDAINJGCQHV-UHFFFAOYSA-N
MW973.32 g/mol
LogP11.64
Rot. Bonds12

About tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole

tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole (PubChem CID 159106369) has the molecular formula C53H56N4O6S4 and a molecular weight of 973.32 g/mol. Its IUPAC name is tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Nametert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole
PubChem CID159106369
Molecular FormulaC53H56N4O6S4
Molecular Weight973.32 g/mol
Exact Mass972.31
IUPAC Nametert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole
SMILESCC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(CS(=O)(=O)c4cccs4)c3)C2)c2ccccc21.O=S(=O)(Cc1cccc(C2CCN(Cc3c[nH]c4ccccc34)C2)c1)c1cccs1
InChIInChI=1S/C29H32N2O4S2.C24H24N2O2S2/c1-29(2,3)35-28(32)31-19-24(25-10-4-5-11-26(25)31)18-30-14-13-23(17-30)22-9-6-8-21(16-22)20-37(33,34)27-12-7-15-36-27;27-30(28,24-9-4-12-29-24)17-18-5-3-6-19(13-18)20-10-11-26(15-20)16-21-14-25-23-8-2-1-7-22(21)23/h4-12,15-16,19,23H,13-14,17-18,20H2,1-3H3;1-9,12-14,20,25H,10-11,15-17H2
InChIKeyKDYBDAINJGCQHV-UHFFFAOYSA-N
XLogP11.64
TPSA121.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.32
LogP ≤ 511.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole?
The IUPAC name of tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole (CID 159106369) is tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole.
What is the SMILES notation for tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole?
The canonical SMILES for tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole is CC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(CS(=O)(=O)c4cccs4)c3)C2)c2ccccc21.O=S(=O)(Cc1cccc(C2CCN(Cc3c[nH]c4ccccc34)C2)c1)c1cccs1.
What is the InChIKey of tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole?
The InChIKey is KDYBDAINJGCQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4S2.C24H24N2O2S2/c1-29(2,3)35-28(32)31-19-24(25-10-4-5-11-26(25)31)18-30-14-13-23(17-30)22-9-6-8-21(16-22)20-37(33,34)27-12-7-15-36-27;27-30(28,24-9-4-12-29-24)17-18-5-3-6-19(13-18)20-10-11-26(15-20)16-21-14-25-23-8-2-1-7-22(21)23/h4-12,15-16,19,23H,13-14,17-18,20H2,1-3H3;1-9,12-14,20,25H,10-11,15-17H2.
What are the key properties of tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole?
tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole has a molecular weight of 973.32 g/mol, XLogP of 11.64, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 159106369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).