tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[(E,3S)-3-(dimethylcarbamoyloxy)-2,8-dioxo-8-pyrrolidin-1-yloct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate

C41H45F3N4O8 — CID 161213528

IUPACtert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[(E,3S)-3-(dimethylcarbamoyloxy)-2,8-dioxo-8-pyrrolidin-1-yloct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate
SMILESCN(C)C(=O)O[C@@H](CC/C=C/C(=O)N1CCCC1)C(=O)Cc1cccn(Cc2cc3cc(F)cc(OCc4ccc(F)cc4F)c3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C41H45F3N4O8/c1-41(2,3)56-40(53)48-31(20-28-19-30(43)23-35(37(28)48)54-25-27-14-15-29(42)22-32(27)44)24-47-18-10-11-26(38(47)51)21-33(49)34(55-39(52)45(4)5)12-6-7-13-36(50)46-16-8-9-17-46/h7,10-11,13-15,18-20,22-23,34H,6,8-9,12,16-17,21,24-25H2,1-5H3/b13-7+/t34-/m0/s1
InChIKeyUWOBKWCWPWVNPZ-VHDKAOCMSA-N
MW778.83 g/mol
LogP6.77
Rot. Bonds13

About tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[(E,3S)-3-(dimethylcarbamoyloxy)-2,8-dioxo-8-pyrrolidin-1-yloct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate

tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[(E,3S)-3-(dimethylcarbamoyloxy)-2,8-dioxo-8-pyrrolidin-1-yloct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate (PubChem CID 161213528) has the molecular formula C41H45F3N4O8 and a molecular weight of 778.83 g/mol. Its IUPAC name is tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[(E,3S)-3-(dimethylcarbamoyloxy)-2,8-dioxo-8-pyrrolidin-1-yloct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[(E,3S)-3-(dimethylcarbamoyloxy)-2,8-dioxo-8-pyrrolidin-1-yloct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate
PubChem CID161213528
Molecular FormulaC41H45F3N4O8
Molecular Weight778.83 g/mol
Exact Mass778.32
IUPAC Nametert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[(E,3S)-3-(dimethylcarbamoyloxy)-2,8-dioxo-8-pyrrolidin-1-yloct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate
SMILESCN(C)C(=O)O[C@@H](CC/C=C/C(=O)N1CCCC1)C(=O)Cc1cccn(Cc2cc3cc(F)cc(OCc4ccc(F)cc4F)c3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C41H45F3N4O8/c1-41(2,3)56-40(53)48-31(20-28-19-30(43)23-35(37(28)48)54-25-27-14-15-29(42)22-32(27)44)24-47-18-10-11-26(38(47)51)21-33(49)34(55-39(52)45(4)5)12-6-7-13-36(50)46-16-8-9-17-46/h7,10-11,13-15,18-20,22-23,34H,6,8-9,12,16-17,21,24-25H2,1-5H3/b13-7+/t34-/m0/s1
InChIKeyUWOBKWCWPWVNPZ-VHDKAOCMSA-N
XLogP6.77
TPSA129.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.83
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[(E,3S)-3-(dimethylcarbamoyloxy)-2,8-dioxo-8-pyrrolidin-1-yloct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate
CID 166638742
tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-[2-methoxyethyl(methyl)carbamoyl]oxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate
CID 146363750
[(E)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl] N,N-dimethylcarbamate
CID 146347794
tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate
CID 146348283
tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[7-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate
CID 146348754
[(E,3S)-1-[1-[[4-[(2,4-difluorophenyl)methoxy]-7H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate
CID 159814579
tert-butyl 2-[[3-[[(E,2S)-7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-[(2,4-difluorophenyl)methoxy]indole-1-carboxylate
CID 146363812
tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(trifluoromethyl)indole-1-carboxylate
CID 146363894
tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxopyrazin-1-yl]methyl]-7-(2,2-dimethylpropyl)-5-fluoroindole-1-carboxylate
CID 146348173
(2,4-difluorophenyl)methyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate;molecular hydrogen
CID 153403074
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
ethyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(dimethylcarbamoyloxy)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
CID 160615067

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[(E,3S)-3-(dimethylcarbamoyloxy)-2,8-dioxo-8-pyrrolidin-1-yloct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate?
The IUPAC name of tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[(E,3S)-3-(dimethylcarbamoyloxy)-2,8-dioxo-8-pyrrolidin-1-yloct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate (CID 161213528) is tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[(E,3S)-3-(dimethylcarbamoyloxy)-2,8-dioxo-8-pyrrolidin-1-yloct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[(E,3S)-3-(dimethylcarbamoyloxy)-2,8-dioxo-8-pyrrolidin-1-yloct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate?
The canonical SMILES for tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[(E,3S)-3-(dimethylcarbamoyloxy)-2,8-dioxo-8-pyrrolidin-1-yloct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate is CN(C)C(=O)O[C@@H](CC/C=C/C(=O)N1CCCC1)C(=O)Cc1cccn(Cc2cc3cc(F)cc(OCc4ccc(F)cc4F)c3n2C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[(E,3S)-3-(dimethylcarbamoyloxy)-2,8-dioxo-8-pyrrolidin-1-yloct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate?
The InChIKey is UWOBKWCWPWVNPZ-VHDKAOCMSA-N. The full InChI is InChI=1S/C41H45F3N4O8/c1-41(2,3)56-40(53)48-31(20-28-19-30(43)23-35(37(28)48)54-25-27-14-15-29(42)22-32(27)44)24-47-18-10-11-26(38(47)51)21-33(49)34(55-39(52)45(4)5)12-6-7-13-36(50)46-16-8-9-17-46/h7,10-11,13-15,18-20,22-23,34H,6,8-9,12,16-17,21,24-25H2,1-5H3/b13-7+/t34-/m0/s1.
What are the key properties of tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[(E,3S)-3-(dimethylcarbamoyloxy)-2,8-dioxo-8-pyrrolidin-1-yloct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate?
tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[(E,3S)-3-(dimethylcarbamoyloxy)-2,8-dioxo-8-pyrrolidin-1-yloct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate has a molecular weight of 778.83 g/mol, XLogP of 6.77, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[(E,3S)-3-(dimethylcarbamoyloxy)-2,8-dioxo-8-pyrrolidin-1-yloct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate is sourced from PubChem (CID 161213528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).