1-benzyl-3,4-bis(1,2-dimethylindol-3-yl)pyrrole-2,5-dione

C31H27N3O2 — CID 101396833

IUPAC1-benzyl-3,4-bis(1,2-dimethylindol-3-yl)pyrrole-2,5-dione
SMILESCc1c(C2=C(c3c(C)n(C)c4ccccc34)C(=O)N(Cc3ccccc3)C2=O)c2ccccc2n1C
InChIInChI=1S/C31H27N3O2/c1-19-26(22-14-8-10-16-24(22)32(19)3)28-29(27-20(2)33(4)25-17-11-9-15-23(25)27)31(36)34(30(28)35)18-21-12-6-5-7-13-21/h5-17H,18H2,1-4H3
InChIKeyGNSIWPXWOIEAHS-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.77
Rot. Bonds4

About 1-benzyl-3,4-bis(1,2-dimethylindol-3-yl)pyrrole-2,5-dione

1-benzyl-3,4-bis(1,2-dimethylindol-3-yl)pyrrole-2,5-dione (PubChem CID 101396833) has the molecular formula C31H27N3O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-benzyl-3,4-bis(1,2-dimethylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3,4-bis(1,2-dimethylindol-3-yl)pyrrole-2,5-dione
PubChem CID101396833
Molecular FormulaC31H27N3O2
Molecular Weight473.58 g/mol
Exact Mass473.21
IUPAC Name1-benzyl-3,4-bis(1,2-dimethylindol-3-yl)pyrrole-2,5-dione
SMILESCc1c(C2=C(c3c(C)n(C)c4ccccc34)C(=O)N(Cc3ccccc3)C2=O)c2ccccc2n1C
InChIInChI=1S/C31H27N3O2/c1-19-26(22-14-8-10-16-24(22)32(19)3)28-29(27-20(2)33(4)25-17-11-9-15-23(25)27)31(36)34(30(28)35)18-21-12-6-5-7-13-21/h5-17H,18H2,1-4H3
InChIKeyGNSIWPXWOIEAHS-UHFFFAOYSA-N
XLogP5.77
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(1-hexyl-2-methylindol-3-yl)-4-(2-methyl-1-propylindol-3-yl)pyrrole-2,5-dione
CID 11250062
3,4-bis(1,2-dimethylindol-3-yl)cyclobut-3-ene-1,2-dione
CID 126480670
(3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031701
3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione
CID 11772955
1-benzyl-3-(1-pentylindol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione
CID 11409976
3-(2-chloro-1-methylindol-3-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]-1-(2-phenylethyl)pyrrole-2,5-dione
CID 142758683
2-[3-(1,2-dimethylindol-3-yl)phenyl]ethanamine
CID 82039944
1-benzyl-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110581977
4-(1,2-dimethylindol-3-yl)phenol
CID 82039937
1-benzyl-3-chloro-4-naphthalen-1-ylpyrrole-2,5-dione
CID 101463222
4-amino-2-benzyl-7-methylisoindole-1,3-dione
CID 176943897
[2-(1,2-dimethylindol-3-yl)phenyl]methanol
CID 143270609

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,4-bis(1,2-dimethylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3,4-bis(1,2-dimethylindol-3-yl)pyrrole-2,5-dione (CID 101396833) is 1-benzyl-3,4-bis(1,2-dimethylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3,4-bis(1,2-dimethylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3,4-bis(1,2-dimethylindol-3-yl)pyrrole-2,5-dione is Cc1c(C2=C(c3c(C)n(C)c4ccccc34)C(=O)N(Cc3ccccc3)C2=O)c2ccccc2n1C.
What is the InChIKey of 1-benzyl-3,4-bis(1,2-dimethylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is GNSIWPXWOIEAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O2/c1-19-26(22-14-8-10-16-24(22)32(19)3)28-29(27-20(2)33(4)25-17-11-9-15-23(25)27)31(36)34(30(28)35)18-21-12-6-5-7-13-21/h5-17H,18H2,1-4H3.
What are the key properties of 1-benzyl-3,4-bis(1,2-dimethylindol-3-yl)pyrrole-2,5-dione?
1-benzyl-3,4-bis(1,2-dimethylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 473.58 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,4-bis(1,2-dimethylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 101396833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).