benzyl N-[2-(5-bromo-7-fluoro-2-pent-4-ynyl-1H-indol-3-yl)ethyl]carbamate

C23H22BrFN2O2 — CID 140704233

IUPACbenzyl N-[2-(5-bromo-7-fluoro-2-pent-4-ynyl-1H-indol-3-yl)ethyl]carbamate
SMILESC#CCCCc1[nH]c2c(F)cc(Br)cc2c1CCNC(=O)OCc1ccccc1
InChIInChI=1S/C23H22BrFN2O2/c1-2-3-5-10-21-18(19-13-17(24)14-20(25)22(19)27-21)11-12-26-23(28)29-15-16-8-6-4-7-9-16/h1,4,6-9,13-14,27H,3,5,10-12,15H2,(H,26,28)
InChIKeyMIJVKIBDMFZVCU-UHFFFAOYSA-N
MW457.34 g/mol
LogP5.49
Rot. Bonds8

About benzyl N-[2-(5-bromo-7-fluoro-2-pent-4-ynyl-1H-indol-3-yl)ethyl]carbamate

benzyl N-[2-(5-bromo-7-fluoro-2-pent-4-ynyl-1H-indol-3-yl)ethyl]carbamate (PubChem CID 140704233) has the molecular formula C23H22BrFN2O2 and a molecular weight of 457.34 g/mol. Its IUPAC name is benzyl N-[2-(5-bromo-7-fluoro-2-pent-4-ynyl-1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(5-bromo-7-fluoro-2-pent-4-ynyl-1H-indol-3-yl)ethyl]carbamate
PubChem CID140704233
Molecular FormulaC23H22BrFN2O2
Molecular Weight457.34 g/mol
Exact Mass456.08
IUPAC Namebenzyl N-[2-(5-bromo-7-fluoro-2-pent-4-ynyl-1H-indol-3-yl)ethyl]carbamate
SMILESC#CCCCc1[nH]c2c(F)cc(Br)cc2c1CCNC(=O)OCc1ccccc1
InChIInChI=1S/C23H22BrFN2O2/c1-2-3-5-10-21-18(19-13-17(24)14-20(25)22(19)27-21)11-12-26-23(28)29-15-16-8-6-4-7-9-16/h1,4,6-9,13-14,27H,3,5,10-12,15H2,(H,26,28)
InChIKeyMIJVKIBDMFZVCU-UHFFFAOYSA-N
XLogP5.49
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.34
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(5-bromo-7-fluoro-2-pent-4-ynyl-1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of benzyl N-[2-(5-bromo-7-fluoro-2-pent-4-ynyl-1H-indol-3-yl)ethyl]carbamate (CID 140704233) is benzyl N-[2-(5-bromo-7-fluoro-2-pent-4-ynyl-1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(5-bromo-7-fluoro-2-pent-4-ynyl-1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-(5-bromo-7-fluoro-2-pent-4-ynyl-1H-indol-3-yl)ethyl]carbamate is C#CCCCc1[nH]c2c(F)cc(Br)cc2c1CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(5-bromo-7-fluoro-2-pent-4-ynyl-1H-indol-3-yl)ethyl]carbamate?
The InChIKey is MIJVKIBDMFZVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN2O2/c1-2-3-5-10-21-18(19-13-17(24)14-20(25)22(19)27-21)11-12-26-23(28)29-15-16-8-6-4-7-9-16/h1,4,6-9,13-14,27H,3,5,10-12,15H2,(H,26,28).
What are the key properties of benzyl N-[2-(5-bromo-7-fluoro-2-pent-4-ynyl-1H-indol-3-yl)ethyl]carbamate?
benzyl N-[2-(5-bromo-7-fluoro-2-pent-4-ynyl-1H-indol-3-yl)ethyl]carbamate has a molecular weight of 457.34 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(5-bromo-7-fluoro-2-pent-4-ynyl-1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 140704233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).