5-bromo-1-[3-(cyclopropylamino)propyl]indole-2,3-dione

C14H15BrN2O2 — CID 61387405

IUPAC5-bromo-1-[3-(cyclopropylamino)propyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCCNC2CC2)c2ccc(Br)cc21
InChIInChI=1S/C14H15BrN2O2/c15-9-2-5-12-11(8-9)13(18)14(19)17(12)7-1-6-16-10-3-4-10/h2,5,8,10,16H,1,3-4,6-7H2
InChIKeyCXKOULPWXIYCMJ-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.12
Rot. Bonds5

About 5-bromo-1-[3-(cyclopropylamino)propyl]indole-2,3-dione

5-bromo-1-[3-(cyclopropylamino)propyl]indole-2,3-dione (PubChem CID 61387405) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 5-bromo-1-[3-(cyclopropylamino)propyl]indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-[3-(cyclopropylamino)propyl]indole-2,3-dione
PubChem CID61387405
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name5-bromo-1-[3-(cyclopropylamino)propyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCCNC2CC2)c2ccc(Br)cc21
InChIInChI=1S/C14H15BrN2O2/c15-9-2-5-12-11(8-9)13(18)14(19)17(12)7-1-6-16-10-3-4-10/h2,5,8,10,16H,1,3-4,6-7H2
InChIKeyCXKOULPWXIYCMJ-UHFFFAOYSA-N
XLogP2.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.12
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-1-[3-(cyclopropylamino)propyl]indole-2,3-dione?
The IUPAC name of 5-bromo-1-[3-(cyclopropylamino)propyl]indole-2,3-dione (CID 61387405) is 5-bromo-1-[3-(cyclopropylamino)propyl]indole-2,3-dione.
What is the SMILES notation for 5-bromo-1-[3-(cyclopropylamino)propyl]indole-2,3-dione?
The canonical SMILES for 5-bromo-1-[3-(cyclopropylamino)propyl]indole-2,3-dione is O=C1C(=O)N(CCCNC2CC2)c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-1-[3-(cyclopropylamino)propyl]indole-2,3-dione?
The InChIKey is CXKOULPWXIYCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c15-9-2-5-12-11(8-9)13(18)14(19)17(12)7-1-6-16-10-3-4-10/h2,5,8,10,16H,1,3-4,6-7H2.
What are the key properties of 5-bromo-1-[3-(cyclopropylamino)propyl]indole-2,3-dione?
5-bromo-1-[3-(cyclopropylamino)propyl]indole-2,3-dione has a molecular weight of 323.19 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[3-(cyclopropylamino)propyl]indole-2,3-dione is sourced from PubChem (CID 61387405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).