tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate

C31H39BrN4O8S — CID 10580633

IUPACtert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate
SMILESCCOC(=O)[C@H](CNC(=O)c1[nH]c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc2c1Br)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39BrN4O8S/c1-5-42-29(38)25(35-45(40,41)22-9-7-6-8-10-22)18-33-28(37)27-26(32)23-17-21(11-12-24(23)34-27)43-19-20-13-15-36(16-14-20)30(39)44-31(2,3)4/h6-12,17,20,25,34-35H,5,13-16,18-19H2,1-4H3,(H,33,37)/t25-/m0/s1
InChIKeyGMOUMSVEKLNYNW-VWLOTQADSA-N
MW707.64 g/mol
LogP4.60
Rot. Bonds11

About tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 10580633) has the molecular formula C31H39BrN4O8S and a molecular weight of 707.64 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID10580633
Molecular FormulaC31H39BrN4O8S
Molecular Weight707.64 g/mol
Exact Mass706.17
IUPAC Nametert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate
SMILESCCOC(=O)[C@H](CNC(=O)c1[nH]c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc2c1Br)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39BrN4O8S/c1-5-42-29(38)25(35-45(40,41)22-9-7-6-8-10-22)18-33-28(37)27-26(32)23-17-21(11-12-24(23)34-27)43-19-20-13-15-36(16-14-20)30(39)44-31(2,3)4/h6-12,17,20,25,34-35H,5,13-16,18-19H2,1-4H3,(H,33,37)/t25-/m0/s1
InChIKeyGMOUMSVEKLNYNW-VWLOTQADSA-N
XLogP4.60
TPSA156.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.64
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate (CID 10580633) is tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate is CCOC(=O)[C@H](CNC(=O)c1[nH]c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc2c1Br)NS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is GMOUMSVEKLNYNW-VWLOTQADSA-N. The full InChI is InChI=1S/C31H39BrN4O8S/c1-5-42-29(38)25(35-45(40,41)22-9-7-6-8-10-22)18-33-28(37)27-26(32)23-17-21(11-12-24(23)34-27)43-19-20-13-15-36(16-14-20)30(39)44-31(2,3)4/h6-12,17,20,25,34-35H,5,13-16,18-19H2,1-4H3,(H,33,37)/t25-/m0/s1.
What are the key properties of tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 707.64 g/mol, XLogP of 4.60, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 10580633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).