3-(3H-isoindol-1-ylamino)propyl 4-bromobenzoate

C18H17BrN2O2 — CID 58726935

IUPAC3-(3H-isoindol-1-ylamino)propyl 4-bromobenzoate
SMILESO=C(OCCCNC1=NCc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O2/c19-15-8-6-13(7-9-15)18(22)23-11-3-10-20-17-16-5-2-1-4-14(16)12-21-17/h1-2,4-9H,3,10-12H2,(H,20,21)
InChIKeyXZWMSHIZJSWBPQ-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.55
Rot. Bonds5

About 3-(3H-isoindol-1-ylamino)propyl 4-bromobenzoate

3-(3H-isoindol-1-ylamino)propyl 4-bromobenzoate (PubChem CID 58726935) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is 3-(3H-isoindol-1-ylamino)propyl 4-bromobenzoate.

Molecular Properties

Compound Name3-(3H-isoindol-1-ylamino)propyl 4-bromobenzoate
PubChem CID58726935
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC Name3-(3H-isoindol-1-ylamino)propyl 4-bromobenzoate
SMILESO=C(OCCCNC1=NCc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O2/c19-15-8-6-13(7-9-15)18(22)23-11-3-10-20-17-16-5-2-1-4-14(16)12-21-17/h1-2,4-9H,3,10-12H2,(H,20,21)
InChIKeyXZWMSHIZJSWBPQ-UHFFFAOYSA-N
XLogP3.55
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(3H-isoindol-1-ylamino)propyl 4-bromobenzoate?
The IUPAC name of 3-(3H-isoindol-1-ylamino)propyl 4-bromobenzoate (CID 58726935) is 3-(3H-isoindol-1-ylamino)propyl 4-bromobenzoate.
What is the SMILES notation for 3-(3H-isoindol-1-ylamino)propyl 4-bromobenzoate?
The canonical SMILES for 3-(3H-isoindol-1-ylamino)propyl 4-bromobenzoate is O=C(OCCCNC1=NCc2ccccc21)c1ccc(Br)cc1.
What is the InChIKey of 3-(3H-isoindol-1-ylamino)propyl 4-bromobenzoate?
The InChIKey is XZWMSHIZJSWBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c19-15-8-6-13(7-9-15)18(22)23-11-3-10-20-17-16-5-2-1-4-14(16)12-21-17/h1-2,4-9H,3,10-12H2,(H,20,21).
What are the key properties of 3-(3H-isoindol-1-ylamino)propyl 4-bromobenzoate?
3-(3H-isoindol-1-ylamino)propyl 4-bromobenzoate has a molecular weight of 373.25 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-isoindol-1-ylamino)propyl 4-bromobenzoate is sourced from PubChem (CID 58726935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).