3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione

C31H27Cl2N5O2 — CID 10188206

IUPAC3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione
SMILESCN(C)CCCn1nc(C2=C(c3cn(Cc4c(Cl)cccc4Cl)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C31H27Cl2N5O2/c1-36(2)15-8-16-38-26-14-6-4-10-20(26)29(35-38)28-27(30(39)34-31(28)40)21-17-37(25-13-5-3-9-19(21)25)18-22-23(32)11-7-12-24(22)33/h3-7,9-14,17H,8,15-16,18H2,1-2H3,(H,34,39,40)
InChIKeyNTOYLOGRKNYKGN-UHFFFAOYSA-N
MW572.50 g/mol
LogP5.86
Rot. Bonds8

About 3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione

3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione (PubChem CID 10188206) has the molecular formula C31H27Cl2N5O2 and a molecular weight of 572.50 g/mol. Its IUPAC name is 3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione
PubChem CID10188206
Molecular FormulaC31H27Cl2N5O2
Molecular Weight572.50 g/mol
Exact Mass571.15
IUPAC Name3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione
SMILESCN(C)CCCn1nc(C2=C(c3cn(Cc4c(Cl)cccc4Cl)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C31H27Cl2N5O2/c1-36(2)15-8-16-38-26-14-6-4-10-20(26)29(35-38)28-27(30(39)34-31(28)40)21-17-37(25-13-5-3-9-19(21)25)18-22-23(32)11-7-12-24(22)33/h3-7,9-14,17H,8,15-16,18H2,1-2H3,(H,34,39,40)
InChIKeyNTOYLOGRKNYKGN-UHFFFAOYSA-N
XLogP5.86
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.50
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2,6-dichlorophenyl)methyl]indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione (CID 10188206) is 3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione is CN(C)CCCn1nc(C2=C(c3cn(Cc4c(Cl)cccc4Cl)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione?
The InChIKey is NTOYLOGRKNYKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N5O2/c1-36(2)15-8-16-38-26-14-6-4-10-20(26)29(35-38)28-27(30(39)34-31(28)40)21-17-37(25-13-5-3-9-19(21)25)18-22-23(32)11-7-12-24(22)33/h3-7,9-14,17H,8,15-16,18H2,1-2H3,(H,34,39,40).
What are the key properties of 3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione?
3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione has a molecular weight of 572.50 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 10188206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).