5-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]pentanoic acid

C14H14BrFN2O3 — CID 119234993

IUPAC5-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)c1cc2c(F)cc(Br)cc2[nH]1
InChIInChI=1S/C14H14BrFN2O3/c15-8-5-10(16)9-7-12(18-11(9)6-8)14(21)17-4-2-1-3-13(19)20/h5-7,18H,1-4H2,(H,17,21)(H,19,20)
InChIKeyIIEZPEKMCWWDFT-UHFFFAOYSA-N
MW357.18 g/mol
LogP3.05
Rot. Bonds6

About 5-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]pentanoic acid

5-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]pentanoic acid (PubChem CID 119234993) has the molecular formula C14H14BrFN2O3 and a molecular weight of 357.18 g/mol. Its IUPAC name is 5-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]pentanoic acid
PubChem CID119234993
Molecular FormulaC14H14BrFN2O3
Molecular Weight357.18 g/mol
Exact Mass356.02
IUPAC Name5-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)c1cc2c(F)cc(Br)cc2[nH]1
InChIInChI=1S/C14H14BrFN2O3/c15-8-5-10(16)9-7-12(18-11(9)6-8)14(21)17-4-2-1-3-13(19)20/h5-7,18H,1-4H2,(H,17,21)(H,19,20)
InChIKeyIIEZPEKMCWWDFT-UHFFFAOYSA-N
XLogP3.05
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]pentanoic acid?
The IUPAC name of 5-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]pentanoic acid (CID 119234993) is 5-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 5-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for 5-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]pentanoic acid is O=C(O)CCCCNC(=O)c1cc2c(F)cc(Br)cc2[nH]1.
What is the InChIKey of 5-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]pentanoic acid?
The InChIKey is IIEZPEKMCWWDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O3/c15-8-5-10(16)9-7-12(18-11(9)6-8)14(21)17-4-2-1-3-13(19)20/h5-7,18H,1-4H2,(H,17,21)(H,19,20).
What are the key properties of 5-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]pentanoic acid?
5-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]pentanoic acid has a molecular weight of 357.18 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 119234993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).