tert-butyl N-[(E,3S)-1-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate

C36H40F2N4O6 — CID 158807215

IUPACtert-butyl N-[(E,3S)-1-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate
SMILESCN(C)C(=O)/C=C/CC[C@H](NC(=O)OC(C)(C)C)C(=O)Cc1cccn(Cc2cc3cccc(OCc4ccc(F)cc4F)c3[nH]2)c1=O
InChIInChI=1S/C36H40F2N4O6/c1-36(2,3)48-35(46)40-29(12-6-7-14-32(44)41(4)5)30(43)19-24-11-9-17-42(34(24)45)21-27-18-23-10-8-13-31(33(23)39-27)47-22-25-15-16-26(37)20-28(25)38/h7-11,13-18,20,29,39H,6,12,19,21-22H2,1-5H3,(H,40,46)/b14-7+/t29-/m0/s1
InChIKeyIUFMJWBEGZUNOR-ONNKAKFGSA-N
MW662.73 g/mol
LogP5.66
Rot. Bonds13

About tert-butyl N-[(E,3S)-1-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate

tert-butyl N-[(E,3S)-1-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate (PubChem CID 158807215) has the molecular formula C36H40F2N4O6 and a molecular weight of 662.73 g/mol. Its IUPAC name is tert-butyl N-[(E,3S)-1-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,3S)-1-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate
PubChem CID158807215
Molecular FormulaC36H40F2N4O6
Molecular Weight662.73 g/mol
Exact Mass662.29
IUPAC Nametert-butyl N-[(E,3S)-1-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate
SMILESCN(C)C(=O)/C=C/CC[C@H](NC(=O)OC(C)(C)C)C(=O)Cc1cccn(Cc2cc3cccc(OCc4ccc(F)cc4F)c3[nH]2)c1=O
InChIInChI=1S/C36H40F2N4O6/c1-36(2,3)48-35(46)40-29(12-6-7-14-32(44)41(4)5)30(43)19-24-11-9-17-42(34(24)45)21-27-18-23-10-8-13-31(33(23)39-27)47-22-25-15-16-26(37)20-28(25)38/h7-11,13-18,20,29,39H,6,12,19,21-22H2,1-5H3,(H,40,46)/b14-7+/t29-/m0/s1
InChIKeyIUFMJWBEGZUNOR-ONNKAKFGSA-N
XLogP5.66
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.73
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(E,3S)-1-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,3S)-1-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,3S)-1-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate (CID 158807215) is tert-butyl N-[(E,3S)-1-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,3S)-1-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,3S)-1-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate is CN(C)C(=O)/C=C/CC[C@H](NC(=O)OC(C)(C)C)C(=O)Cc1cccn(Cc2cc3cccc(OCc4ccc(F)cc4F)c3[nH]2)c1=O.
What is the InChIKey of tert-butyl N-[(E,3S)-1-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate?
The InChIKey is IUFMJWBEGZUNOR-ONNKAKFGSA-N. The full InChI is InChI=1S/C36H40F2N4O6/c1-36(2,3)48-35(46)40-29(12-6-7-14-32(44)41(4)5)30(43)19-24-11-9-17-42(34(24)45)21-27-18-23-10-8-13-31(33(23)39-27)47-22-25-15-16-26(37)20-28(25)38/h7-11,13-18,20,29,39H,6,12,19,21-22H2,1-5H3,(H,40,46)/b14-7+/t29-/m0/s1.
What are the key properties of tert-butyl N-[(E,3S)-1-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate?
tert-butyl N-[(E,3S)-1-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate has a molecular weight of 662.73 g/mol, XLogP of 5.66, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,3S)-1-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate is sourced from PubChem (CID 158807215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).