tert-butyl 4-[2-[3-[(E,2S)-3-(ethylsulfonylmethyl)-3-methyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)pent-4-en-2-yl]oxyphenoxy]ethoxy]piperidine-1-carboxylate

C35H49N3O8S — CID 174327786

About tert-butyl 4-[2-[3-[(E,2S)-3-(ethylsulfonylmethyl)-3-methyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)pent-4-en-2-yl]oxyphenoxy]ethoxy]piperidine-1-carboxylate

tert-butyl 4-[2-[3-[(E,2S)-3-(ethylsulfonylmethyl)-3-methyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)pent-4-en-2-yl]oxyphenoxy]ethoxy]piperidine-1-carboxylate (PubChem CID 174327786) has the molecular formula C35H49N3O8S and a molecular weight of 671.86 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[(E,2S)-3-(ethylsulfonylmethyl)-3-methyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)pent-4-en-2-yl]oxyphenoxy]ethoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-[(E,2S)-3-(ethylsulfonylmethyl)-3-methyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)pent-4-en-2-yl]oxyphenoxy]ethoxy]piperidine-1-carboxylate
• PubChem CID: 174327786
• Molecular Formula: C35H49N3O8S
• Molecular Weight: 671.86 g/mol
• Exact Mass: 671.32
• IUPAC Name: tert-butyl 4-[2-[3-[(E,2S)-3-(ethylsulfonylmethyl)-3-methyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)pent-4-en-2-yl]oxyphenoxy]ethoxy]piperidine-1-carboxylate
• SMILES: CCS(=O)(=O)CC(C)(/C=C/c1cn(C)c(=O)c2[nH]ccc12)[C@H](C)Oc1cccc(OCCOC2CCN(C(=O)OC(C)(C)C)CC2)c1
• InChI: InChI=1S/C35H49N3O8S/c1-8-47(41,42)24-35(6,16-12-26-23-37(7)32(39)31-30(26)13-17-36-31)25(2)45-29-11-9-10-28(22-29)44-21-20-43-27-14-18-38(19-15-27)33(40)46-34(3,4)5/h9-13,16-17,22-23,25,27,36H,8,14-15,18-21,24H2,1-7H3/b16-12+/t25-,35?/m0/s1
• InChIKey: BBHLWGVVKBCFCD-QALRGBFQSA-N
• XLogP: 5.58
• TPSA: 129.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.86
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[(E,2S)-3-(ethylsulfonylmethyl)-3-methyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)pent-4-en-2-yl]oxyphenoxy]ethoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[3-[(E,2S)-3-(ethylsulfonylmethyl)-3-methyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)pent-4-en-2-yl]oxyphenoxy]ethoxy]piperidine-1-carboxylate (CID 174327786) is tert-butyl 4-[2-[3-[(E,2S)-3-(ethylsulfonylmethyl)-3-methyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)pent-4-en-2-yl]oxyphenoxy]ethoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[3-[(E,2S)-3-(ethylsulfonylmethyl)-3-methyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)pent-4-en-2-yl]oxyphenoxy]ethoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[3-[(E,2S)-3-(ethylsulfonylmethyl)-3-methyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)pent-4-en-2-yl]oxyphenoxy]ethoxy]piperidine-1-carboxylate is CCS(=O)(=O)CC(C)(/C=C/c1cn(C)c(=O)c2[nH]ccc12)[C@H](C)Oc1cccc(OCCOC2CCN(C(=O)OC(C)(C)C)CC2)c1.

What is the InChIKey of tert-butyl 4-[2-[3-[(E,2S)-3-(ethylsulfonylmethyl)-3-methyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)pent-4-en-2-yl]oxyphenoxy]ethoxy]piperidine-1-carboxylate?

The InChIKey is BBHLWGVVKBCFCD-QALRGBFQSA-N. The full InChI is InChI=1S/C35H49N3O8S/c1-8-47(41,42)24-35(6,16-12-26-23-37(7)32(39)31-30(26)13-17-36-31)25(2)45-29-11-9-10-28(22-29)44-21-20-43-27-14-18-38(19-15-27)33(40)46-34(3,4)5/h9-13,16-17,22-23,25,27,36H,8,14-15,18-21,24H2,1-7H3/b16-12+/t25-,35?/m0/s1.

What are the key properties of tert-butyl 4-[2-[3-[(E,2S)-3-(ethylsulfonylmethyl)-3-methyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)pent-4-en-2-yl]oxyphenoxy]ethoxy]piperidine-1-carboxylate?

tert-butyl 4-[2-[3-[(E,2S)-3-(ethylsulfonylmethyl)-3-methyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)pent-4-en-2-yl]oxyphenoxy]ethoxy]piperidine-1-carboxylate has a molecular weight of 671.86 g/mol, XLogP of 5.58, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-[(E,2S)-3-(ethylsulfonylmethyl)-3-methyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)pent-4-en-2-yl]oxyphenoxy]ethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 174327786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).