1-benzyl-3-(1-pentylindol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione

C35H35N3O2 — CID 11409976

IUPAC1-benzyl-3-(1-pentylindol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione
SMILESCCCCCn1cc(C2=C(c3cn(CCC)c4ccccc34)C(=O)N(Cc3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C35H35N3O2/c1-3-5-13-21-37-24-29(27-17-10-12-19-31(27)37)33-32(28-23-36(20-4-2)30-18-11-9-16-26(28)30)34(39)38(35(33)40)22-25-14-7-6-8-15-25/h6-12,14-19,23-24H,3-5,13,20-22H2,1-2H3
InChIKeyULNMWALBTFSDGD-UHFFFAOYSA-N
MW529.68 g/mol
LogP7.68
Rot. Bonds10

About 1-benzyl-3-(1-pentylindol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione

1-benzyl-3-(1-pentylindol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione (PubChem CID 11409976) has the molecular formula C35H35N3O2 and a molecular weight of 529.68 g/mol. Its IUPAC name is 1-benzyl-3-(1-pentylindol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(1-pentylindol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione
PubChem CID11409976
Molecular FormulaC35H35N3O2
Molecular Weight529.68 g/mol
Exact Mass529.27
IUPAC Name1-benzyl-3-(1-pentylindol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione
SMILESCCCCCn1cc(C2=C(c3cn(CCC)c4ccccc34)C(=O)N(Cc3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C35H35N3O2/c1-3-5-13-21-37-24-29(27-17-10-12-19-31(27)37)33-32(28-23-36(20-4-2)30-18-11-9-16-26(28)30)34(39)38(35(33)40)22-25-14-7-6-8-15-25/h6-12,14-19,23-24H,3-5,13,20-22H2,1-2H3
InChIKeyULNMWALBTFSDGD-UHFFFAOYSA-N
XLogP7.68
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 57.68
H-Bond Donors ≤ 50
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

3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione
CID 139200953
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-chloroethyl)indol-3-yl]-1-methylpyrrole-2,5-dione
CID 23529129
5-benzyl-2-pentylpyrazolo[4,3-c]quinolin-3-one
CID 12016990
(5Z)-1-benzyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1402620
3-(1-methylnaphthalen-2-yl)-1-pentylindole
CID 166792359
4-(1-hexylindol-1-ium-3-ylidene)-2-(1-hexylindol-3-yl)-3-hydroxycyclobut-2-en-1-one
CID 132567442
1-benzyl-3,4-bis(1,2-dimethylindol-3-yl)pyrrole-2,5-dione
CID 101396833
3-(1H-indol-3-yl)-1-methyl-4-[1-(2-phenylethyl)indol-3-yl]pyrrole-2,5-dione
CID 148910370
1-pentyl-3-[(2-phenylethylamino)methyl]quinolin-4-one;hydrochloride
CID 23634785
3-(1-methylindol-3-yl)-4-(propylamino)-1-tridecylpyrrole-2,5-dione
CID 155522493
4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione
CID 59616555

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1-pentylindol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-(1-pentylindol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione (CID 11409976) is 1-benzyl-3-(1-pentylindol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(1-pentylindol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-(1-pentylindol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione is CCCCCn1cc(C2=C(c3cn(CCC)c4ccccc34)C(=O)N(Cc3ccccc3)C2=O)c2ccccc21.
What is the InChIKey of 1-benzyl-3-(1-pentylindol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is ULNMWALBTFSDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O2/c1-3-5-13-21-37-24-29(27-17-10-12-19-31(27)37)33-32(28-23-36(20-4-2)30-18-11-9-16-26(28)30)34(39)38(35(33)40)22-25-14-7-6-8-15-25/h6-12,14-19,23-24H,3-5,13,20-22H2,1-2H3.
What are the key properties of 1-benzyl-3-(1-pentylindol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione?
1-benzyl-3-(1-pentylindol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 529.68 g/mol, XLogP of 7.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1-pentylindol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 11409976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).