3-[1-[[5-(aminomethyl)-2-bromophenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione

C29H23BrN4O2 — CID 11092743

IUPAC3-[1-[[5-(aminomethyl)-2-bromophenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3cn(Cc4cc(CN)ccc4Br)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C29H23BrN4O2/c1-33-15-21(19-6-2-4-8-24(19)33)26-27(29(36)32-28(26)35)22-16-34(25-9-5-3-7-20(22)25)14-18-12-17(13-31)10-11-23(18)30/h2-12,15-16H,13-14,31H2,1H3,(H,32,35,36)
InChIKeyQDGARAYIRMODNM-UHFFFAOYSA-N
MW539.43 g/mol
LogP4.97
Rot. Bonds5

About 3-[1-[[5-(aminomethyl)-2-bromophenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione

3-[1-[[5-(aminomethyl)-2-bromophenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (PubChem CID 11092743) has the molecular formula C29H23BrN4O2 and a molecular weight of 539.43 g/mol. Its IUPAC name is 3-[1-[[5-(aminomethyl)-2-bromophenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[[5-(aminomethyl)-2-bromophenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
PubChem CID11092743
Molecular FormulaC29H23BrN4O2
Molecular Weight539.43 g/mol
Exact Mass538.10
IUPAC Name3-[1-[[5-(aminomethyl)-2-bromophenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3cn(Cc4cc(CN)ccc4Br)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C29H23BrN4O2/c1-33-15-21(19-6-2-4-8-24(19)33)26-27(29(36)32-28(26)35)22-16-34(25-9-5-3-7-20(22)25)14-18-12-17(13-31)10-11-23(18)30/h2-12,15-16H,13-14,31H2,1H3,(H,32,35,36)
InChIKeyQDGARAYIRMODNM-UHFFFAOYSA-N
XLogP4.97
TPSA82.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.43
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-(aminomethyl)-2-bromophenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-[[5-(aminomethyl)-2-bromophenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (CID 11092743) is 3-[1-[[5-(aminomethyl)-2-bromophenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[[5-(aminomethyl)-2-bromophenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-[[5-(aminomethyl)-2-bromophenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is Cn1cc(C2=C(c3cn(Cc4cc(CN)ccc4Br)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-[1-[[5-(aminomethyl)-2-bromophenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is QDGARAYIRMODNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrN4O2/c1-33-15-21(19-6-2-4-8-24(19)33)26-27(29(36)32-28(26)35)22-16-34(25-9-5-3-7-20(22)25)14-18-12-17(13-31)10-11-23(18)30/h2-12,15-16H,13-14,31H2,1H3,(H,32,35,36).
What are the key properties of 3-[1-[[5-(aminomethyl)-2-bromophenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
3-[1-[[5-(aminomethyl)-2-bromophenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 539.43 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-(aminomethyl)-2-bromophenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 11092743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).