3,4-bis[1-(2-chloroethyl)indol-3-yl]-1-methylpyrrole-2,5-dione

C25H21Cl2N3O2 — CID 23529129

IUPAC3,4-bis[1-(2-chloroethyl)indol-3-yl]-1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C(c2cn(CCCl)c3ccccc23)=C(c2cn(CCCl)c3ccccc23)C1=O
InChIInChI=1S/C25H21Cl2N3O2/c1-28-24(31)22(18-14-29(12-10-26)20-8-4-2-6-16(18)20)23(25(28)32)19-15-30(13-11-27)21-9-5-3-7-17(19)21/h2-9,14-15H,10-13H2,1H3
InChIKeyCQYSDDNGYUKVHI-UHFFFAOYSA-N
MW466.37 g/mol
LogP4.98
Rot. Bonds6

About 3,4-bis[1-(2-chloroethyl)indol-3-yl]-1-methylpyrrole-2,5-dione

3,4-bis[1-(2-chloroethyl)indol-3-yl]-1-methylpyrrole-2,5-dione (PubChem CID 23529129) has the molecular formula C25H21Cl2N3O2 and a molecular weight of 466.37 g/mol. Its IUPAC name is 3,4-bis[1-(2-chloroethyl)indol-3-yl]-1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis[1-(2-chloroethyl)indol-3-yl]-1-methylpyrrole-2,5-dione
PubChem CID23529129
Molecular FormulaC25H21Cl2N3O2
Molecular Weight466.37 g/mol
Exact Mass465.10
IUPAC Name3,4-bis[1-(2-chloroethyl)indol-3-yl]-1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C(c2cn(CCCl)c3ccccc23)=C(c2cn(CCCl)c3ccccc23)C1=O
InChIInChI=1S/C25H21Cl2N3O2/c1-28-24(31)22(18-14-29(12-10-26)20-8-4-2-6-16(18)20)23(25(28)32)19-15-30(13-11-27)21-9-5-3-7-17(19)21/h2-9,14-15H,10-13H2,1H3
InChIKeyCQYSDDNGYUKVHI-UHFFFAOYSA-N
XLogP4.98
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-indol-3-yl)-1-methyl-4-[1-(2-phenylethyl)indol-3-yl]pyrrole-2,5-dione
CID 148910370
1-benzyl-3-(1-pentylindol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione
CID 11409976
3-(1H-indol-3-yl)-1-methyl-4-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrrole-2,5-dione
CID 25215540
3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione
CID 18780279
2-[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl acetate
CID 102019849
3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione
CID 139200953
3-[1-(4-hydroxybutyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327930
3-[1-(4-aminobutyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327933
3-[1-[3-(methylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 18780255
3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 18780242
3,4-bis(1-methylindol-3-yl)furan-2,5-dione
CID 14525661
methyl 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]indol-1-yl]propanoate
CID 18780303

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[1-(2-chloroethyl)indol-3-yl]-1-methylpyrrole-2,5-dione?
The IUPAC name of 3,4-bis[1-(2-chloroethyl)indol-3-yl]-1-methylpyrrole-2,5-dione (CID 23529129) is 3,4-bis[1-(2-chloroethyl)indol-3-yl]-1-methylpyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis[1-(2-chloroethyl)indol-3-yl]-1-methylpyrrole-2,5-dione?
The canonical SMILES for 3,4-bis[1-(2-chloroethyl)indol-3-yl]-1-methylpyrrole-2,5-dione is CN1C(=O)C(c2cn(CCCl)c3ccccc23)=C(c2cn(CCCl)c3ccccc23)C1=O.
What is the InChIKey of 3,4-bis[1-(2-chloroethyl)indol-3-yl]-1-methylpyrrole-2,5-dione?
The InChIKey is CQYSDDNGYUKVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2/c1-28-24(31)22(18-14-29(12-10-26)20-8-4-2-6-16(18)20)23(25(28)32)19-15-30(13-11-27)21-9-5-3-7-17(19)21/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 3,4-bis[1-(2-chloroethyl)indol-3-yl]-1-methylpyrrole-2,5-dione?
3,4-bis[1-(2-chloroethyl)indol-3-yl]-1-methylpyrrole-2,5-dione has a molecular weight of 466.37 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[1-(2-chloroethyl)indol-3-yl]-1-methylpyrrole-2,5-dione is sourced from PubChem (CID 23529129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).