2-[4-bromo-3-[[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]methyl]phenyl]-4-methylisoindole-1,3-dione

C37H25BrN4O4 — CID 22123315

IUPAC2-[4-bromo-3-[[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]methyl]phenyl]-4-methylisoindole-1,3-dione
SMILESCc1cccc2c1C(=O)N(c1ccc(Br)c(Cn3cc(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)c4ccccc43)c1)C2=O
InChIInChI=1S/C37H25BrN4O4/c1-20-8-7-11-25-31(20)37(46)42(36(25)45)22-14-15-28(38)21(16-22)17-41-19-27(24-10-4-6-13-30(24)41)33-32(34(43)39-35(33)44)26-18-40(2)29-12-5-3-9-23(26)29/h3-16,18-19H,17H2,1-2H3,(H,39,43,44)
InChIKeyGSTONCMHUNOPDT-UHFFFAOYSA-N
MW669.54 g/mol
LogP6.62
Rot. Bonds5

About 2-[4-bromo-3-[[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]methyl]phenyl]-4-methylisoindole-1,3-dione

2-[4-bromo-3-[[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]methyl]phenyl]-4-methylisoindole-1,3-dione (PubChem CID 22123315) has the molecular formula C37H25BrN4O4 and a molecular weight of 669.54 g/mol. Its IUPAC name is 2-[4-bromo-3-[[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]methyl]phenyl]-4-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-bromo-3-[[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]methyl]phenyl]-4-methylisoindole-1,3-dione
PubChem CID22123315
Molecular FormulaC37H25BrN4O4
Molecular Weight669.54 g/mol
Exact Mass668.11
IUPAC Name2-[4-bromo-3-[[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]methyl]phenyl]-4-methylisoindole-1,3-dione
SMILESCc1cccc2c1C(=O)N(c1ccc(Br)c(Cn3cc(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)c4ccccc43)c1)C2=O
InChIInChI=1S/C37H25BrN4O4/c1-20-8-7-11-25-31(20)37(46)42(36(25)45)22-14-15-28(38)21(16-22)17-41-19-27(24-10-4-6-13-30(24)41)33-32(34(43)39-35(33)44)26-18-40(2)29-12-5-3-9-23(26)29/h3-16,18-19H,17H2,1-2H3,(H,39,43,44)
InChIKeyGSTONCMHUNOPDT-UHFFFAOYSA-N
XLogP6.62
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.54
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-bromo-3-[[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]methyl]phenyl]-4-methylisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-[[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]methyl]phenyl]-4-methylisoindole-1,3-dione?
The IUPAC name of 2-[4-bromo-3-[[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]methyl]phenyl]-4-methylisoindole-1,3-dione (CID 22123315) is 2-[4-bromo-3-[[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]methyl]phenyl]-4-methylisoindole-1,3-dione.
What is the SMILES notation for 2-[4-bromo-3-[[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]methyl]phenyl]-4-methylisoindole-1,3-dione?
The canonical SMILES for 2-[4-bromo-3-[[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]methyl]phenyl]-4-methylisoindole-1,3-dione is Cc1cccc2c1C(=O)N(c1ccc(Br)c(Cn3cc(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)c4ccccc43)c1)C2=O.
What is the InChIKey of 2-[4-bromo-3-[[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]methyl]phenyl]-4-methylisoindole-1,3-dione?
The InChIKey is GSTONCMHUNOPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25BrN4O4/c1-20-8-7-11-25-31(20)37(46)42(36(25)45)22-14-15-28(38)21(16-22)17-41-19-27(24-10-4-6-13-30(24)41)33-32(34(43)39-35(33)44)26-18-40(2)29-12-5-3-9-23(26)29/h3-16,18-19H,17H2,1-2H3,(H,39,43,44).
What are the key properties of 2-[4-bromo-3-[[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]methyl]phenyl]-4-methylisoindole-1,3-dione?
2-[4-bromo-3-[[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]methyl]phenyl]-4-methylisoindole-1,3-dione has a molecular weight of 669.54 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-[[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]methyl]phenyl]-4-methylisoindole-1,3-dione is sourced from PubChem (CID 22123315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).