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

C44H61N3O2 — CID 139200953

IUPAC3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione
SMILESCCCCCCCCCCCCn1cc(C2=C(c3cn(CCCCCCCCCCCC)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C44H61N3O2/c1-3-5-7-9-11-13-15-17-19-25-31-46-33-37(35-27-21-23-29-39(35)46)41-42(44(49)45-43(41)48)38-34-47(40-30-24-22-28-36(38)40)32-26-20-18-16-14-12-10-8-6-4-2/h21-24,27-30,33-34H,3-20,25-26,31-32H2,1-2H3,(H,45,48,49)
InChIKeyUSKWWSAPSKAQFZ-UHFFFAOYSA-N
MW663.99 g/mol
LogP12.01
Rot. Bonds24

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

3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione (PubChem CID 139200953) has the molecular formula C44H61N3O2 and a molecular weight of 663.99 g/mol. Its IUPAC name is 3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione
PubChem CID139200953
Molecular FormulaC44H61N3O2
Molecular Weight663.99 g/mol
Exact Mass663.48
IUPAC Name3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione
SMILESCCCCCCCCCCCCn1cc(C2=C(c3cn(CCCCCCCCCCCC)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C44H61N3O2/c1-3-5-7-9-11-13-15-17-19-25-31-46-33-37(35-27-21-23-29-39(35)46)41-42(44(49)45-43(41)48)38-34-47(40-30-24-22-28-36(38)40)32-26-20-18-16-14-12-10-8-6-4-2/h21-24,27-30,33-34H,3-20,25-26,31-32H2,1-2H3,(H,45,48,49)
InChIKeyUSKWWSAPSKAQFZ-UHFFFAOYSA-N
XLogP12.01
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.99
LogP ≤ 512.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione
CID 18780279
3-(1-butylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
CID 118727280
3-(1H-indazol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione
CID 143393491
3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 18780242
3-[1-[3-(methylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 18780255
1-benzyl-3-(1-pentylindol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione
CID 11409976
3-[1-(3-aminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 16760314
3-(1-methylnaphthalen-2-yl)-1-pentylindole
CID 166792359
4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione
CID 59616555
N-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]benzenesulfonamide
CID 18780314

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione (CID 139200953) is 3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione is CCCCCCCCCCCCn1cc(C2=C(c3cn(CCCCCCCCCCCC)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is USKWWSAPSKAQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H61N3O2/c1-3-5-7-9-11-13-15-17-19-25-31-46-33-37(35-27-21-23-29-39(35)46)41-42(44(49)45-43(41)48)38-34-47(40-30-24-22-28-36(38)40)32-26-20-18-16-14-12-10-8-6-4-2/h21-24,27-30,33-34H,3-20,25-26,31-32H2,1-2H3,(H,45,48,49).
What are the key properties of 3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione?
3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 663.99 g/mol, XLogP of 12.01, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 139200953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).