[(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

C35H36F3N5O6 — CID 146347794

IUPAC[(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
SMILESCN(C)C(=O)OC(CC/C=C/C(=O)N1CCCC1)C(=O)Nc1cccn(Cc2cc3cc(F)cc(OCc4ccc(F)cc4F)c3[nH]2)c1=O
InChIInChI=1S/C35H36F3N5O6/c1-41(2)35(47)49-29(9-3-4-10-31(44)42-13-5-6-14-42)33(45)40-28-8-7-15-43(34(28)46)20-26-17-23-16-25(37)19-30(32(23)39-26)48-21-22-11-12-24(36)18-27(22)38/h4,7-8,10-12,15-19,29,39H,3,5-6,9,13-14,20-21H2,1-2H3,(H,40,45)/b10-4+
InChIKeyUXMSEQRSUVHRCK-ONNFQVAWSA-N
MW679.70 g/mol
LogP5.34
Rot. Bonds12

About [(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

[(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 (PubChem CID 146347794) has the molecular formula C35H36F3N5O6 and a molecular weight of 679.70 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID146347794
Molecular FormulaC35H36F3N5O6
Molecular Weight679.70 g/mol
Exact Mass679.26
IUPAC Name[(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
SMILESCN(C)C(=O)OC(CC/C=C/C(=O)N1CCCC1)C(=O)Nc1cccn(Cc2cc3cc(F)cc(OCc4ccc(F)cc4F)c3[nH]2)c1=O
InChIInChI=1S/C35H36F3N5O6/c1-41(2)35(47)49-29(9-3-4-10-31(44)42-13-5-6-14-42)33(45)40-28-8-7-15-43(34(28)46)20-26-17-23-16-25(37)19-30(32(23)39-26)48-21-22-11-12-24(36)18-27(22)38/h4,7-8,10-12,15-19,29,39H,3,5-6,9,13-14,20-21H2,1-2H3,(H,40,45)/b10-4+
InChIKeyUXMSEQRSUVHRCK-ONNFQVAWSA-N
XLogP5.34
TPSA125.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.70
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN(C)C(=O)OC(CC/C=C/C(=O)N1CCCC1)C(=O)Nc1cccn(Cc2cc3cc(F)cc(OCc4ccc(F)cc4F)c3[nH]2)c1=O.
What is the InChIKey of [(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?
The InChIKey is UXMSEQRSUVHRCK-ONNFQVAWSA-N. The full InChI is InChI=1S/C35H36F3N5O6/c1-41(2)35(47)49-29(9-3-4-10-31(44)42-13-5-6-14-42)33(45)40-28-8-7-15-43(34(28)46)20-26-17-23-16-25(37)19-30(32(23)39-26)48-21-22-11-12-24(36)18-27(22)38/h4,7-8,10-12,15-19,29,39H,3,5-6,9,13-14,20-21H2,1-2H3,(H,40,45)/b10-4+.
What are the key properties of [(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?
[(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 has a molecular weight of 679.70 g/mol, XLogP of 5.34, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 146347794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).