3-[1-(3-aminopropyl)-5-bromoindol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione

C23H18Br2N4O2 — CID 22409840

IUPAC3-[1-(3-aminopropyl)-5-bromoindol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione
SMILESNCCCn1cc(C2=C(c3c[nH]c4ccc(Br)cc34)C(=O)NC2=O)c2cc(Br)ccc21
InChIInChI=1S/C23H18Br2N4O2/c24-12-2-4-18-14(8-12)16(10-27-18)20-21(23(31)28-22(20)30)17-11-29(7-1-6-26)19-5-3-13(25)9-15(17)19/h2-5,8-11,27H,1,6-7,26H2,(H,28,30,31)
InChIKeyFULUKXZMJCSFLK-UHFFFAOYSA-N
MW542.23 g/mol
LogP4.56
Rot. Bonds5

About 3-[1-(3-aminopropyl)-5-bromoindol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione

3-[1-(3-aminopropyl)-5-bromoindol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22409840) has the molecular formula C23H18Br2N4O2 and a molecular weight of 542.23 g/mol. Its IUPAC name is 3-[1-(3-aminopropyl)-5-bromoindol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(3-aminopropyl)-5-bromoindol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID22409840
Molecular FormulaC23H18Br2N4O2
Molecular Weight542.23 g/mol
Exact Mass539.98
IUPAC Name3-[1-(3-aminopropyl)-5-bromoindol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione
SMILESNCCCn1cc(C2=C(c3c[nH]c4ccc(Br)cc34)C(=O)NC2=O)c2cc(Br)ccc21
InChIInChI=1S/C23H18Br2N4O2/c24-12-2-4-18-14(8-12)16(10-27-18)20-21(23(31)28-22(20)30)17-11-29(7-1-6-26)19-5-3-13(25)9-15(17)19/h2-5,8-11,27H,1,6-7,26H2,(H,28,30,31)
InChIKeyFULUKXZMJCSFLK-UHFFFAOYSA-N
XLogP4.56
TPSA92.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.23
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-aminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 16760314
3-[5-bromo-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409607
3-[5-bromo-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409275
3-[1-(3-aminopropyl)-5-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410266
3-[1-(3-hydroxypropyl)-5-methylindol-3-yl]-4-(5-methyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 22410438
2-[3-[5-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine
CID 22409989
3-[1-(2-aminoethyl)-5-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410386
3-[1-[2-(diethylamino)ethyl]-5-fluoroindol-3-yl]-4-(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione
CID 22410630
2-[3-[5-amino-3-[4-(5-amino-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine
CID 22409873
3-[5-(dimethylamino)-1-[3-(ethylamino)propyl]indol-3-yl]-4-[5-(dimethylamino)-1H-indol-3-yl]pyrrole-2,5-dione
CID 22409690
3-[5-bromo-1-[3-(dimethylamino)-2-hydroxypropyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409298
3-[1-[3-(diethylamino)propyl]-5-(trifluoromethyl)indol-3-yl]-4-[5-(trifluoromethyl)-1H-indol-3-yl]pyrrole-2,5-dione
CID 22410399

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-aminopropyl)-5-bromoindol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-(3-aminopropyl)-5-bromoindol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione (CID 22409840) is 3-[1-(3-aminopropyl)-5-bromoindol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(3-aminopropyl)-5-bromoindol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(3-aminopropyl)-5-bromoindol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione is NCCCn1cc(C2=C(c3c[nH]c4ccc(Br)cc34)C(=O)NC2=O)c2cc(Br)ccc21.
What is the InChIKey of 3-[1-(3-aminopropyl)-5-bromoindol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is FULUKXZMJCSFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br2N4O2/c24-12-2-4-18-14(8-12)16(10-27-18)20-21(23(31)28-22(20)30)17-11-29(7-1-6-26)19-5-3-13(25)9-15(17)19/h2-5,8-11,27H,1,6-7,26H2,(H,28,30,31).
What are the key properties of 3-[1-(3-aminopropyl)-5-bromoindol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione?
3-[1-(3-aminopropyl)-5-bromoindol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 542.23 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-aminopropyl)-5-bromoindol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22409840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).