5-bromo-6-fluoro-1-[3-(propan-2-ylamino)propyl]indole-2,3-dione

C14H16BrFN2O2 — CID 61388315

IUPAC5-bromo-6-fluoro-1-[3-(propan-2-ylamino)propyl]indole-2,3-dione
SMILESCC(C)NCCCN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C14H16BrFN2O2/c1-8(2)17-4-3-5-18-12-7-11(16)10(15)6-9(12)13(19)14(18)20/h6-8,17H,3-5H2,1-2H3
InChIKeyNWAPXIJPQGHVMA-UHFFFAOYSA-N
MW343.20 g/mol
LogP2.51
Rot. Bonds5

About 5-bromo-6-fluoro-1-[3-(propan-2-ylamino)propyl]indole-2,3-dione

5-bromo-6-fluoro-1-[3-(propan-2-ylamino)propyl]indole-2,3-dione (PubChem CID 61388315) has the molecular formula C14H16BrFN2O2 and a molecular weight of 343.20 g/mol. Its IUPAC name is 5-bromo-6-fluoro-1-[3-(propan-2-ylamino)propyl]indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-fluoro-1-[3-(propan-2-ylamino)propyl]indole-2,3-dione
PubChem CID61388315
Molecular FormulaC14H16BrFN2O2
Molecular Weight343.20 g/mol
Exact Mass342.04
IUPAC Name5-bromo-6-fluoro-1-[3-(propan-2-ylamino)propyl]indole-2,3-dione
SMILESCC(C)NCCCN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C14H16BrFN2O2/c1-8(2)17-4-3-5-18-12-7-11(16)10(15)6-9(12)13(19)14(18)20/h6-8,17H,3-5H2,1-2H3
InChIKeyNWAPXIJPQGHVMA-UHFFFAOYSA-N
XLogP2.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-1-[3-(propan-2-ylamino)propyl]indole-2,3-dione?
The IUPAC name of 5-bromo-6-fluoro-1-[3-(propan-2-ylamino)propyl]indole-2,3-dione (CID 61388315) is 5-bromo-6-fluoro-1-[3-(propan-2-ylamino)propyl]indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-fluoro-1-[3-(propan-2-ylamino)propyl]indole-2,3-dione?
The canonical SMILES for 5-bromo-6-fluoro-1-[3-(propan-2-ylamino)propyl]indole-2,3-dione is CC(C)NCCCN1C(=O)C(=O)c2cc(Br)c(F)cc21.
What is the InChIKey of 5-bromo-6-fluoro-1-[3-(propan-2-ylamino)propyl]indole-2,3-dione?
The InChIKey is NWAPXIJPQGHVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O2/c1-8(2)17-4-3-5-18-12-7-11(16)10(15)6-9(12)13(19)14(18)20/h6-8,17H,3-5H2,1-2H3.
What are the key properties of 5-bromo-6-fluoro-1-[3-(propan-2-ylamino)propyl]indole-2,3-dione?
5-bromo-6-fluoro-1-[3-(propan-2-ylamino)propyl]indole-2,3-dione has a molecular weight of 343.20 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-1-[3-(propan-2-ylamino)propyl]indole-2,3-dione is sourced from PubChem (CID 61388315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).