Methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate

Name: Methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₀H₁₈BrN₃O₅ — CID 108889777

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate

SMILESCOC(=O)c1ccccc1NC(=O)NCCCN1C(=O)c2ccc(Br)cc2C1=O

InChIInChI=1S/C20H18BrN3O5/c1-29-19(27)14-5-2-3-6-16(14)23-20(28)22-9-4-10-24-17(25)13-8-7-12(21)11-15(13)18(24)26/h2-3,5-8,11H,4,9-10H2,1H3,(H2,22,23,28)

InChIKeyRETQKWXPDHZQDN-UHFFFAOYSA-N

MW460.28 g/mol

LogP3.04

Rot. Bonds6

About Methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate

Methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate (PubChem CID 108889777) has the molecular formula C₂₀H₁₈BrN₃O₅ and a molecular weight of 460.28 g/mol. Its IUPAC name is methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate.

Molecular Properties

Compound Name	Methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate
PubChem CID	108889777
Molecular Formula	C₂₀H₁₈BrN₃O₅
Molecular Weight	460.28 g/mol
Exact Mass	459.04
IUPAC Name	methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate
SMILES	COC(=O)c1ccccc1NC(=O)NCCCN1C(=O)c2ccc(Br)cc2C1=O
InChI	InChI=1S/C20H18BrN3O5/c1-29-19(27)14-5-2-3-6-16(14)23-20(28)22-9-4-10-24-17(25)13-8-7-12(21)11-15(13)18(24)26/h2-3,5-8,11H,4,9-10H2,1H3,(H2,22,23,28)
InChIKey	RETQKWXPDHZQDN-UHFFFAOYSA-N
XLogP	3.04
TPSA	104.81 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.28
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate?

The IUPAC name of Methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate (CID 108889777) is methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate.

What is the SMILES notation for Methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate?

The canonical SMILES for Methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NCCCN1C(=O)c2ccc(Br)cc2C1=O.

What is the InChIKey of Methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate?

The InChIKey is RETQKWXPDHZQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O5/c1-29-19(27)14-5-2-3-6-16(14)23-20(28)22-9-4-10-24-17(25)13-8-7-12(21)11-15(13)18(24)26/h2-3,5-8,11H,4,9-10H2,1H3,(H2,22,23,28).

What are the key properties of Methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate?

Methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate has a molecular weight of 460.28 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]benzoate is sourced from PubChem (CID 108889777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 108889777 — identifiers, structure, computed properties (public domain)

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