[(E,3S)-1-[1-[(5-fluoro-7-propyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl] N,N-dimethylcarbamate

C30H36FN3O5 — CID 160500446

IUPAC[(E,3S)-1-[1-[(5-fluoro-7-propyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl] N,N-dimethylcarbamate
SMILESCCCc1cc(F)cc2cc(Cn3cccc(CC(=O)[C@H](CC/C=C/C(=O)CC)OC(=O)N(C)C)c3=O)[nH]c12
InChIInChI=1S/C30H36FN3O5/c1-5-10-20-15-23(31)16-22-17-24(32-28(20)22)19-34-14-9-11-21(29(34)37)18-26(36)27(39-30(38)33(3)4)13-8-7-12-25(35)6-2/h7,9,11-12,14-17,27,32H,5-6,8,10,13,18-19H2,1-4H3/b12-7+/t27-/m0/s1
InChIKeyQRSFKEWKLICLND-VYTBZZOSSA-N
MW537.63 g/mol
LogP4.96
Rot. Bonds13

About [(E,3S)-1-[1-[(5-fluoro-7-propyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl] N,N-dimethylcarbamate

[(E,3S)-1-[1-[(5-fluoro-7-propyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl] N,N-dimethylcarbamate (PubChem CID 160500446) has the molecular formula C30H36FN3O5 and a molecular weight of 537.63 g/mol. Its IUPAC name is [(E,3S)-1-[1-[(5-fluoro-7-propyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(E,3S)-1-[1-[(5-fluoro-7-propyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl] N,N-dimethylcarbamate
PubChem CID160500446
Molecular FormulaC30H36FN3O5
Molecular Weight537.63 g/mol
Exact Mass537.26
IUPAC Name[(E,3S)-1-[1-[(5-fluoro-7-propyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl] N,N-dimethylcarbamate
SMILESCCCc1cc(F)cc2cc(Cn3cccc(CC(=O)[C@H](CC/C=C/C(=O)CC)OC(=O)N(C)C)c3=O)[nH]c12
InChIInChI=1S/C30H36FN3O5/c1-5-10-20-15-23(31)16-22-17-24(32-28(20)22)19-34-14-9-11-21(29(34)37)18-26(36)27(39-30(38)33(3)4)13-8-7-12-25(35)6-2/h7,9,11-12,14-17,27,32H,5-6,8,10,13,18-19H2,1-4H3/b12-7+/t27-/m0/s1
InChIKeyQRSFKEWKLICLND-VYTBZZOSSA-N
XLogP4.96
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.63
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,3S)-1-[1-[(5-fluoro-7-propyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl] N,N-dimethylcarbamate?
The IUPAC name of [(E,3S)-1-[1-[(5-fluoro-7-propyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl] N,N-dimethylcarbamate (CID 160500446) is [(E,3S)-1-[1-[(5-fluoro-7-propyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(E,3S)-1-[1-[(5-fluoro-7-propyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(E,3S)-1-[1-[(5-fluoro-7-propyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl] N,N-dimethylcarbamate is CCCc1cc(F)cc2cc(Cn3cccc(CC(=O)[C@H](CC/C=C/C(=O)CC)OC(=O)N(C)C)c3=O)[nH]c12.
What is the InChIKey of [(E,3S)-1-[1-[(5-fluoro-7-propyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl] N,N-dimethylcarbamate?
The InChIKey is QRSFKEWKLICLND-VYTBZZOSSA-N. The full InChI is InChI=1S/C30H36FN3O5/c1-5-10-20-15-23(31)16-22-17-24(32-28(20)22)19-34-14-9-11-21(29(34)37)18-26(36)27(39-30(38)33(3)4)13-8-7-12-25(35)6-2/h7,9,11-12,14-17,27,32H,5-6,8,10,13,18-19H2,1-4H3/b12-7+/t27-/m0/s1.
What are the key properties of [(E,3S)-1-[1-[(5-fluoro-7-propyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl] N,N-dimethylcarbamate?
[(E,3S)-1-[1-[(5-fluoro-7-propyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl] N,N-dimethylcarbamate has a molecular weight of 537.63 g/mol, XLogP of 4.96, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-1-[1-[(5-fluoro-7-propyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 160500446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).